(2R,5R)-5-[[(2R,5S,6S)-5-[[(2R)-2-benzylbutanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-6-methyl-4-oxooctanoyl]amino]-2-[(2S)-butan-2-yl]-N-[(3S,4S,7S)-8-[[(6R,9R,10S,13S)-13-[(2S)-butan-2-yl]-2-(2-fluoropropyl)-6,10-dimethyl-5,8,12,15-tetraoxo-11-oxa-4,14-diazaspiro[2.12]pentadecan-9-yl]amino]-7-(hydroxymethyl)-3-methyl-5,8-dioxooctan-4-yl]-4-oxooctanediamide;(2R,5R)-5-[[(2S,5S,6S)-5-[[(2R)-2-benzylbutanoyl]amino]-2-(hydroxymethyl)-6-methyl-4-oxooctanoyl]amino]-2-[(2S)-butan-2-yl]-N-[(3S,4S,7S)-8-[[(6R,9R,10S,13S)-13-[(2S)-butan-2-yl]-6-(7,7-difluoroheptyl)-2-(2-fluoropropyl)-10-methyl-5,8,12,15-tetraoxo-11-oxa-4,14-diazaspiro[2.12]pentadecan-9-yl]amino]-7-(hydroxymethyl)-3-methyl-5,8-dioxooctan-4-yl]-4-oxooctanediamide;(2R,5R)-5-[[(2S,5S,6S)-5-[[(2R)-2-benzylbutanoyl]amino]-2-(hydroxymethyl)-6-methyl-4-oxooctanoyl]amino]-2-[(2S)-butan-2-yl]-N-[(3S,4S,7S)-8-[[(6R,9R,10S,13S)-13-[(2S)-butan-2-yl]-2-(2-fluoropropyl)-6-hept-6-enyl-10-methyl-5,8,12,15-tetraoxo-11-oxa-4,14-diazaspiro[2.12]pentadecan-9-yl]amino]-7-(hydroxymethyl)-3-methyl-5,8-dioxooctan-4-yl]-4-oxooctanediamide

C207H327F5N24O44 — CID 167661829

IUPAC(2R,5R)-5-[[(2R,5S,6S)-5-[[(2R)-2-benzylbutanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-6-methyl-4-oxooctanoyl]amino]-2-[(2S)-butan-2-yl]-N-[(3S,4S,7S)-8-[[(6R,9R,10S,13S)-13-[(2S)-butan-2-yl]-2-(2-fluoropropyl)-6,10-dimethyl-5,8,12,15-tetraoxo-11-oxa-4,14-diazaspiro[2.12]pentadecan-9-yl]amino]-7-(hydroxymethyl)-3-methyl-5,8-dioxooctan-4-yl]-4-oxooctanediamide;(2R,5R)-5-[[(2S,5S,6S)-5-[[(2R)-2-benzylbutanoyl]amino]-2-(hydroxymethyl)-6-methyl-4-oxooctanoyl]amino]-2-[(2S)-butan-2-yl]-N-[(3S,4S,7S)-8-[[(6R,9R,10S,13S)-13-[(2S)-butan-2-yl]-6-(7,7-difluoroheptyl)-2-(2-fluoropropyl)-10-methyl-5,8,12,15-tetraoxo-11-oxa-4,14-diazaspiro[2.12]pentadecan-9-yl]amino]-7-(hydroxymethyl)-3-methyl-5,8-dioxooctan-4-yl]-4-oxooctanediamide;(2R,5R)-5-[[(2S,5S,6S)-5-[[(2R)-2-benzylbutanoyl]amino]-2-(hydroxymethyl)-6-methyl-4-oxooctanoyl]amino]-2-[(2S)-butan-2-yl]-N-[(3S,4S,7S)-8-[[(6R,9R,10S,13S)-13-[(2S)-butan-2-yl]-2-(2-fluoropropyl)-6-hept-6-enyl-10-methyl-5,8,12,15-tetraoxo-11-oxa-4,14-diazaspiro[2.12]pentadecan-9-yl]amino]-7-(hydroxymethyl)-3-methyl-5,8-dioxooctan-4-yl]-4-oxooctanediamide
SMILESC=CCCCCC[C@@H]1CC(=O)[C@H](NC(=O)[C@H](CO)CC(=O)[C@@H](NC(=O)[C@H](CC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CO)CC(=O)[C@@H](NC(=O)[C@H](CC)Cc2ccccc2)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@H](C)OC(=O)[C@H]([C@@H](C)CC)NC(=O)C2(CC2CC(C)F)NC1=O.CC[C@H](Cc1ccccc1)C(=O)N[C@H](C(=O)C[C@@H](CCCN=C(N)N)C(=O)N[C@H](CCC(N)=O)C(=O)C[C@@H](C(=O)N[C@H](C(=O)C[C@@H](CO)C(=O)N[C@H]1C(=O)C[C@@H](C)C(=O)NC2(CC2CC(C)F)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC.CC[C@H](Cc1ccccc1)C(=O)N[C@H](C(=O)C[C@@H](CO)C(=O)N[C@H](CCC(N)=O)C(=O)C[C@@H](C(=O)N[C@H](C(=O)C[C@@H](CO)C(=O)N[C@H]1C(=O)C[C@@H](CCCCCCC(F)F)C(=O)NC2(CC2CC(C)F)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC
InChIInChI=1S/C70H110F3N7O15.C70H110FN7O15.C67H107FN10O14/c1-12-39(6)51(35-53(83)52(28-29-58(74)87)75-64(89)48(37-81)33-54(84)59(40(7)13-2)76-63(88)46(16-5)31-45-24-20-19-21-25-45)67(92)77-60(41(8)14-3)55(85)34-49(38-82)65(90)78-62-44(11)95-68(93)61(42(9)15-4)79-69(94)70(36-50(70)30-43(10)71)80-66(91)47(32-56(62)86)26-22-17-18-23-27-57(72)73;1-13-19-20-21-25-28-48-33-57(84)62(45(12)93-68(91)61(43(10)17-5)77-69(92)70(78-66(48)89)37-51(70)31-44(11)71)76-65(88)50(39-80)35-56(83)60(42(9)16-4)75-67(90)52(40(7)14-2)36-54(81)53(29-30-58(72)85)73-64(87)49(38-79)34-55(82)59(41(8)15-3)74-63(86)47(18-6)32-46-26-23-22-24-27-46;1-13-36(6)48(33-50(80)49(25-26-54(69)84)73-61(87)45(24-21-27-72-66(70)71)31-52(82)55(37(7)14-2)74-60(86)44(17-5)30-43-22-19-18-20-23-43)63(89)75-56(38(8)15-3)53(83)32-46(35-79)62(88)76-58-42(12)92-64(90)57(39(9)16-4)77-65(91)67(34-47(67)29-41(11)68)78-59(85)40(10)28-51(58)81/h19-21,24-25,39-44,46-52,57,59-62,81-82H,12-18,22-23,26-38H2,1-11H3,(H2,74,87)(H,75,89)(H,76,88)(H,77,92)(H,78,90)(H,79,94)(H,80,91);13,22-24,26-27,40-45,47-53,59-62,79-80H,1,14-21,25,28-39H2,2-12H3,(H2,72,85)(H,73,87)(H,74,86)(H,75,90)(H,76,88)(H,77,92)(H,78,89);18-20,22-23,36-42,44-49,55-58,79H,13-17,21,24-35H2,1-12H3,(H2,69,84)(H,73,87)(H,74,86)(H,75,89)(H,76,88)(H,77,91)(H,78,85)(H4,70,71,72)/t39-,40-,41-,42-,43?,44-,46+,47+,48-,49-,50?,51+,52+,59-,60-,61-,62+,70?;40-,41-,42-,43-,44?,45-,47+,48+,49-,50-,51?,52+,53+,59-,60-,61-,62+,70?;36-,37-,38-,39-,40+,41?,42-,44+,45+,46-,47?,48+,49+,55-,56-,57-,58+,67?/m000/s1
InChIKeySBIVPTGDEKYTCD-OWGPABKJSA-N
MW3951.01 g/mol
LogP16.77
Rot. Bonds121

About (2R,5R)-5-[[(2R,5S,6S)-5-[[(2R)-2-benzylbutanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-6-methyl-4-oxooctanoyl]amino]-2-[(2S)-butan-2-yl]-N-[(3S,4S,7S)-8-[[(6R,9R,10S,13S)-13-[(2S)-butan-2-yl]-2-(2-fluoropropyl)-6,10-dimethyl-5,8,12,15-tetraoxo-11-oxa-4,14-diazaspiro[2.12]pentadecan-9-yl]amino]-7-(hydroxymethyl)-3-methyl-5,8-dioxooctan-4-yl]-4-oxooctanediamide;(2R,5R)-5-[[(2S,5S,6S)-5-[[(2R)-2-benzylbutanoyl]amino]-2-(hydroxymethyl)-6-methyl-4-oxooctanoyl]amino]-2-[(2S)-butan-2-yl]-N-[(3S,4S,7S)-8-[[(6R,9R,10S,13S)-13-[(2S)-butan-2-yl]-6-(7,7-difluoroheptyl)-2-(2-fluoropropyl)-10-methyl-5,8,12,15-tetraoxo-11-oxa-4,14-diazaspiro[2.12]pentadecan-9-yl]amino]-7-(hydroxymethyl)-3-methyl-5,8-dioxooctan-4-yl]-4-oxooctanediamide;(2R,5R)-5-[[(2S,5S,6S)-5-[[(2R)-2-benzylbutanoyl]amino]-2-(hydroxymethyl)-6-methyl-4-oxooctanoyl]amino]-2-[(2S)-butan-2-yl]-N-[(3S,4S,7S)-8-[[(6R,9R,10S,13S)-13-[(2S)-butan-2-yl]-2-(2-fluoropropyl)-6-hept-6-enyl-10-methyl-5,8,12,15-tetraoxo-11-oxa-4,14-diazaspiro[2.12]pentadecan-9-yl]amino]-7-(hydroxymethyl)-3-methyl-5,8-dioxooctan-4-yl]-4-oxooctanediamide

(2R,5R)-5-[[(2R,5S,6S)-5-[[(2R)-2-benzylbutanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-6-methyl-4-oxooctanoyl]amino]-2-[(2S)-butan-2-yl]-N-[(3S,4S,7S)-8-[[(6R,9R,10S,13S)-13-[(2S)-butan-2-yl]-2-(2-fluoropropyl)-6,10-dimethyl-5,8,12,15-tetraoxo-11-oxa-4,14-diazaspiro[2.12]pentadecan-9-yl]amino]-7-(hydroxymethyl)-3-methyl-5,8-dioxooctan-4-yl]-4-oxooctanediamide;(2R,5R)-5-[[(2S,5S,6S)-5-[[(2R)-2-benzylbutanoyl]amino]-2-(hydroxymethyl)-6-methyl-4-oxooctanoyl]amino]-2-[(2S)-butan-2-yl]-N-[(3S,4S,7S)-8-[[(6R,9R,10S,13S)-13-[(2S)-butan-2-yl]-6-(7,7-difluoroheptyl)-2-(2-fluoropropyl)-10-methyl-5,8,12,15-tetraoxo-11-oxa-4,14-diazaspiro[2.12]pentadecan-9-yl]amino]-7-(hydroxymethyl)-3-methyl-5,8-dioxooctan-4-yl]-4-oxooctanediamide;(2R,5R)-5-[[(2S,5S,6S)-5-[[(2R)-2-benzylbutanoyl]amino]-2-(hydroxymethyl)-6-methyl-4-oxooctanoyl]amino]-2-[(2S)-butan-2-yl]-N-[(3S,4S,7S)-8-[[(6R,9R,10S,13S)-13-[(2S)-butan-2-yl]-2-(2-fluoropropyl)-6-hept-6-enyl-10-methyl-5,8,12,15-tetraoxo-11-oxa-4,14-diazaspiro[2.12]pentadecan-9-yl]amino]-7-(hydroxymethyl)-3-methyl-5,8-dioxooctan-4-yl]-4-oxooctanediamide (PubChem CID 167661829) has the molecular formula C207H327F5N24O44 and a molecular weight of 3951.01 g/mol. Its IUPAC name is (2R,5R)-5-[[(2R,5S,6S)-5-[[(2R)-2-benzylbutanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-6-methyl-4-oxooctanoyl]amino]-2-[(2S)-butan-2-yl]-N-[(3S,4S,7S)-8-[[(6R,9R,10S,13S)-13-[(2S)-butan-2-yl]-2-(2-fluoropropyl)-6,10-dimethyl-5,8,12,15-tetraoxo-11-oxa-4,14-diazaspiro[2.12]pentadecan-9-yl]amino]-7-(hydroxymethyl)-3-methyl-5,8-dioxooctan-4-yl]-4-oxooctanediamide;(2R,5R)-5-[[(2S,5S,6S)-5-[[(2R)-2-benzylbutanoyl]amino]-2-(hydroxymethyl)-6-methyl-4-oxooctanoyl]amino]-2-[(2S)-butan-2-yl]-N-[(3S,4S,7S)-8-[[(6R,9R,10S,13S)-13-[(2S)-butan-2-yl]-6-(7,7-difluoroheptyl)-2-(2-fluoropropyl)-10-methyl-5,8,12,15-tetraoxo-11-oxa-4,14-diazaspiro[2.12]pentadecan-9-yl]amino]-7-(hydroxymethyl)-3-methyl-5,8-dioxooctan-4-yl]-4-oxooctanediamide;(2R,5R)-5-[[(2S,5S,6S)-5-[[(2R)-2-benzylbutanoyl]amino]-2-(hydroxymethyl)-6-methyl-4-oxooctanoyl]amino]-2-[(2S)-butan-2-yl]-N-[(3S,4S,7S)-8-[[(6R,9R,10S,13S)-13-[(2S)-butan-2-yl]-2-(2-fluoropropyl)-6-hept-6-enyl-10-methyl-5,8,12,15-tetraoxo-11-oxa-4,14-diazaspiro[2.12]pentadecan-9-yl]amino]-7-(hydroxymethyl)-3-methyl-5,8-dioxooctan-4-yl]-4-oxooctanediamide.

Molecular Properties

Compound Name(2R,5R)-5-[[(2R,5S,6S)-5-[[(2R)-2-benzylbutanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-6-methyl-4-oxooctanoyl]amino]-2-[(2S)-butan-2-yl]-N-[(3S,4S,7S)-8-[[(6R,9R,10S,13S)-13-[(2S)-butan-2-yl]-2-(2-fluoropropyl)-6,10-dimethyl-5,8,12,15-tetraoxo-11-oxa-4,14-diazaspiro[2.12]pentadecan-9-yl]amino]-7-(hydroxymethyl)-3-methyl-5,8-dioxooctan-4-yl]-4-oxooctanediamide;(2R,5R)-5-[[(2S,5S,6S)-5-[[(2R)-2-benzylbutanoyl]amino]-2-(hydroxymethyl)-6-methyl-4-oxooctanoyl]amino]-2-[(2S)-butan-2-yl]-N-[(3S,4S,7S)-8-[[(6R,9R,10S,13S)-13-[(2S)-butan-2-yl]-6-(7,7-difluoroheptyl)-2-(2-fluoropropyl)-10-methyl-5,8,12,15-tetraoxo-11-oxa-4,14-diazaspiro[2.12]pentadecan-9-yl]amino]-7-(hydroxymethyl)-3-methyl-5,8-dioxooctan-4-yl]-4-oxooctanediamide;(2R,5R)-5-[[(2S,5S,6S)-5-[[(2R)-2-benzylbutanoyl]amino]-2-(hydroxymethyl)-6-methyl-4-oxooctanoyl]amino]-2-[(2S)-butan-2-yl]-N-[(3S,4S,7S)-8-[[(6R,9R,10S,13S)-13-[(2S)-butan-2-yl]-2-(2-fluoropropyl)-6-hept-6-enyl-10-methyl-5,8,12,15-tetraoxo-11-oxa-4,14-diazaspiro[2.12]pentadecan-9-yl]amino]-7-(hydroxymethyl)-3-methyl-5,8-dioxooctan-4-yl]-4-oxooctanediamide
PubChem CID167661829
Molecular FormulaC207H327F5N24O44
Molecular Weight3951.01 g/mol
Exact Mass3948.40
IUPAC Name(2R,5R)-5-[[(2R,5S,6S)-5-[[(2R)-2-benzylbutanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-6-methyl-4-oxooctanoyl]amino]-2-[(2S)-butan-2-yl]-N-[(3S,4S,7S)-8-[[(6R,9R,10S,13S)-13-[(2S)-butan-2-yl]-2-(2-fluoropropyl)-6,10-dimethyl-5,8,12,15-tetraoxo-11-oxa-4,14-diazaspiro[2.12]pentadecan-9-yl]amino]-7-(hydroxymethyl)-3-methyl-5,8-dioxooctan-4-yl]-4-oxooctanediamide;(2R,5R)-5-[[(2S,5S,6S)-5-[[(2R)-2-benzylbutanoyl]amino]-2-(hydroxymethyl)-6-methyl-4-oxooctanoyl]amino]-2-[(2S)-butan-2-yl]-N-[(3S,4S,7S)-8-[[(6R,9R,10S,13S)-13-[(2S)-butan-2-yl]-6-(7,7-difluoroheptyl)-2-(2-fluoropropyl)-10-methyl-5,8,12,15-tetraoxo-11-oxa-4,14-diazaspiro[2.12]pentadecan-9-yl]amino]-7-(hydroxymethyl)-3-methyl-5,8-dioxooctan-4-yl]-4-oxooctanediamide;(2R,5R)-5-[[(2S,5S,6S)-5-[[(2R)-2-benzylbutanoyl]amino]-2-(hydroxymethyl)-6-methyl-4-oxooctanoyl]amino]-2-[(2S)-butan-2-yl]-N-[(3S,4S,7S)-8-[[(6R,9R,10S,13S)-13-[(2S)-butan-2-yl]-2-(2-fluoropropyl)-6-hept-6-enyl-10-methyl-5,8,12,15-tetraoxo-11-oxa-4,14-diazaspiro[2.12]pentadecan-9-yl]amino]-7-(hydroxymethyl)-3-methyl-5,8-dioxooctan-4-yl]-4-oxooctanediamide
SMILESC=CCCCCC[C@@H]1CC(=O)[C@H](NC(=O)[C@H](CO)CC(=O)[C@@H](NC(=O)[C@H](CC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CO)CC(=O)[C@@H](NC(=O)[C@H](CC)Cc2ccccc2)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@H](C)OC(=O)[C@H]([C@@H](C)CC)NC(=O)C2(CC2CC(C)F)NC1=O.CC[C@H](Cc1ccccc1)C(=O)N[C@H](C(=O)C[C@@H](CCCN=C(N)N)C(=O)N[C@H](CCC(N)=O)C(=O)C[C@@H](C(=O)N[C@H](C(=O)C[C@@H](CO)C(=O)N[C@H]1C(=O)C[C@@H](C)C(=O)NC2(CC2CC(C)F)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC.CC[C@H](Cc1ccccc1)C(=O)N[C@H](C(=O)C[C@@H](CO)C(=O)N[C@H](CCC(N)=O)C(=O)C[C@@H](C(=O)N[C@H](C(=O)C[C@@H](CO)C(=O)N[C@H]1C(=O)C[C@@H](CCCCCCC(F)F)C(=O)NC2(CC2CC(C)F)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC
InChIInChI=1S/C70H110F3N7O15.C70H110FN7O15.C67H107FN10O14/c1-12-39(6)51(35-53(83)52(28-29-58(74)87)75-64(89)48(37-81)33-54(84)59(40(7)13-2)76-63(88)46(16-5)31-45-24-20-19-21-25-45)67(92)77-60(41(8)14-3)55(85)34-49(38-82)65(90)78-62-44(11)95-68(93)61(42(9)15-4)79-69(94)70(36-50(70)30-43(10)71)80-66(91)47(32-56(62)86)26-22-17-18-23-27-57(72)73;1-13-19-20-21-25-28-48-33-57(84)62(45(12)93-68(91)61(43(10)17-5)77-69(92)70(78-66(48)89)37-51(70)31-44(11)71)76-65(88)50(39-80)35-56(83)60(42(9)16-4)75-67(90)52(40(7)14-2)36-54(81)53(29-30-58(72)85)73-64(87)49(38-79)34-55(82)59(41(8)15-3)74-63(86)47(18-6)32-46-26-23-22-24-27-46;1-13-36(6)48(33-50(80)49(25-26-54(69)84)73-61(87)45(24-21-27-72-66(70)71)31-52(82)55(37(7)14-2)74-60(86)44(17-5)30-43-22-19-18-20-23-43)63(89)75-56(38(8)15-3)53(83)32-46(35-79)62(88)76-58-42(12)92-64(90)57(39(9)16-4)77-65(91)67(34-47(67)29-41(11)68)78-59(85)40(10)28-51(58)81/h19-21,24-25,39-44,46-52,57,59-62,81-82H,12-18,22-23,26-38H2,1-11H3,(H2,74,87)(H,75,89)(H,76,88)(H,77,92)(H,78,90)(H,79,94)(H,80,91);13,22-24,26-27,40-45,47-53,59-62,79-80H,1,14-21,25,28-39H2,2-12H3,(H2,72,85)(H,73,87)(H,74,86)(H,75,90)(H,76,88)(H,77,92)(H,78,89);18-20,22-23,36-42,44-49,55-58,79H,13-17,21,24-35H2,1-12H3,(H2,69,84)(H,73,87)(H,74,86)(H,75,89)(H,76,88)(H,77,91)(H,78,85)(H4,70,71,72)/t39-,40-,41-,42-,43?,44-,46+,47+,48-,49-,50?,51+,52+,59-,60-,61-,62+,70?;40-,41-,42-,43-,44?,45-,47+,48+,49-,50-,51?,52+,53+,59-,60-,61-,62+,70?;36-,37-,38-,39-,40+,41?,42-,44+,45+,46-,47?,48+,49+,55-,56-,57-,58+,67?/m000/s1
InChIKeySBIVPTGDEKYTCD-OWGPABKJSA-N
XLogP16.77
TPSA1102.36 Ų
H-Bond Donors28
H-Bond Acceptors45
Rotatable Bonds121
Heavy Atoms280
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003951.01
LogP ≤ 516.77
H-Bond Donors ≤ 528
H-Bond Acceptors ≤ 1045

Analyze (2R,5R)-5-[[(2R,5S,6S)-5-[[(2R)-2-benzylbutanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-6-methyl-4-oxooctanoyl]amino]-2-[(2S)-butan-2-yl]-N-[(3S,4S,7S)-8-[[(6R,9R,10S,13S)-13-[(2S)-butan-2-yl]-2-(2-fluoropropyl)-6,10-dimethyl-5,8,12,15-tetraoxo-11-oxa-4,14-diazaspiro[2.12]pentadecan-9-yl]amino]-7-(hydroxymethyl)-3-methyl-5,8-dioxooctan-4-yl]-4-oxooctanediamide;(2R,5R)-5-[[(2S,5S,6S)-5-[[(2R)-2-benzylbutanoyl]amino]-2-(hydroxymethyl)-6-methyl-4-oxooctanoyl]amino]-2-[(2S)-butan-2-yl]-N-[(3S,4S,7S)-8-[[(6R,9R,10S,13S)-13-[(2S)-butan-2-yl]-6-(7,7-difluoroheptyl)-2-(2-fluoropropyl)-10-methyl-5,8,12,15-tetraoxo-11-oxa-4,14-diazaspiro[2.12]pentadecan-9-yl]amino]-7-(hydroxymethyl)-3-methyl-5,8-dioxooctan-4-yl]-4-oxooctanediamide;(2R,5R)-5-[[(2S,5S,6S)-5-[[(2R)-2-benzylbutanoyl]amino]-2-(hydroxymethyl)-6-methyl-4-oxooctanoyl]amino]-2-[(2S)-butan-2-yl]-N-[(3S,4S,7S)-8-[[(6R,9R,10S,13S)-13-[(2S)-butan-2-yl]-2-(2-fluoropropyl)-6-hept-6-enyl-10-methyl-5,8,12,15-tetraoxo-11-oxa-4,14-diazaspiro[2.12]pentadecan-9-yl]amino]-7-(hydroxymethyl)-3-methyl-5,8-dioxooctan-4-yl]-4-oxooctanediamide with MolForge

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Related Compounds

(2R,5R)-5-[[(2S,5S,6S)-5-[[(2R)-2-amino-3-[4-(4-phenylphenyl)phenyl]propanoyl]amino]-2-(hydroxymethyl)-6-methyl-4-oxooctanoyl]amino]-2-[(2S)-butan-2-yl]-N-[(3S,4S,7S)-8-[[(6R,9R,10S,13S)-13-[(2S)-butan-2-yl]-2-(2-fluoropropyl)-6,10-dimethyl-5,8,12,15-tetraoxo-11-oxa-4,14-diazaspiro[2.12]pentadecan-9-yl]amino]-7-(hydroxymethyl)-3-methyl-5,8-dioxooctan-4-yl]-4-oxooctanediamide
CID 167576322
(2R,5R)-5-[[(2S,5S,6S)-5-[[(2R)-2-amino-3-[4-(4-fluorophenyl)phenyl]propanoyl]amino]-2-(hydroxymethyl)-6-methyl-4-oxooctanoyl]amino]-2-[(2S)-butan-2-yl]-N-[(3S,4S,7S)-8-[[(6R,9R,10S,13S)-13-[(2S)-butan-2-yl]-2-(2-fluoropropyl)-6,10-dimethyl-5,8,12,15-tetraoxo-11-oxa-4,14-diazaspiro[2.12]pentadecan-9-yl]amino]-7-(hydroxymethyl)-3-methyl-5,8-dioxooctan-4-yl]-4-oxooctanediamide;(2R,5R)-2-[(2S)-butan-2-yl]-N-[(3S,4S,7S)-8-[[(2S,3R,6R,9R,10S,13S)-13-[(2S)-butan-2-yl]-2-(2-fluoropropyl)-6,10-dimethyl-5,8,12,15-tetraoxo-11-oxa-4,14-diazaspiro[2.12]pentadecan-9-yl]amino]-7-(hydroxymethyl)-3-methyl-5,8-dioxooctan-4-yl]-5-[[(2S,5S,6S)-2-(hydroxymethyl)-5-[[(2R)-2-[(4-isocyanophenyl)methyl]butanoyl]amino]-6-methyl-4-oxooctanoyl]amino]-4-oxooctanediamide
CID 167612703
(2R,5R)-N-[(3S,4S,7S)-8-[[(3S,6S,9R,12R,13S)-6-[3-(1-aminoethylideneamino)propyl]-3-[(2S)-butan-2-yl]-9,13-dimethyl-2,5,8,11-tetraoxo-1-oxa-4,7-diazacyclotridec-12-yl]amino]-7-(hydroxymethyl)-3-methyl-5,8-dioxooctan-4-yl]-5-[[(2S)-2-[[(2S,3S)-2-[[(2R)-2-benzylbutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-2-[(2S)-butan-2-yl]-4-oxooctanediamide;bis((2R,5R)-5-[[(2S)-2-[[(2S,3S)-2-[[(2R)-2-benzylbutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-2-[(2S)-butan-2-yl]-N-[(3S,4S,7S)-8-[[(3S,6S,9R,12R,13S)-3-[(2S)-butan-2-yl]-9,13-dimethyl-2,5,8,11-tetraoxo-6-pentyl-1-oxa-4,7-diazacyclotridec-12-yl]amino]-7-(hydroxymethyl)-3-methyl-5,8-dioxooctan-4-yl]-4-oxooctanediamide);methane
CID 159890446
(2R)-N-[(2R,3S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2R,3R,6S,9R,10S,13S)-2-(2-aminoethyl)-13-[(2S)-butan-2-yl]-6,10-dimethyl-5,8,12,15-tetraoxo-11-oxa-4,7,14-triazaspiro[2.12]pentadecan-9-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-3-hydroxy-2-[[(2S,3S)-3-methyl-2-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanediamide
CID 167195763
(2R)-N-[(2R,3S)-1-[[(2S,3S)-1-[[(2S)-1-[[(6S,9R,10S,13S)-13-[(2S)-butan-2-yl]-2-(2,2-difluoroethyl)-6,10-dimethyl-5,8,12,15-tetraoxo-11-oxa-4,7,14-triazaspiro[2.12]pentadecan-9-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-3-hydroxy-2-[[(2S,3S)-3-methyl-2-[[(2R)-2-(methylamino)-4-naphthalen-2-ylbutanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanediamide
CID 167196783
(2R)-N-[(2R,3S)-1-[[(2S,3S)-1-[[(2S)-1-[[(6S,9R,10S,13S)-13-[(2S)-butan-2-yl]-6,10-dimethyl-5,8,12,15-tetraoxo-2-[2-(pentanoylamino)ethyl]-11-oxa-4,7,14-triazaspiro[2.12]pentadecan-9-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-3-hydroxy-2-[[(2S,3S)-3-methyl-2-[[(2R)-2-(methylamino)-4-phenylbutanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanediamide
CID 167196454
(2R)-N-[(2R,3R)-1-[[(2S,3S)-1-[[(2S)-1-[[(3S,6S,9R,12R,13S)-6-[3-(1-aminoethylideneamino)propyl]-3-[(2S)-butan-2-yl]-9,13-dimethyl-2,5,8,11-tetraoxo-1-oxa-4,7-diazacyclotridec-12-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]propanoyl]amino]propanoyl]amino]pentanediamide
CID 162201910
(2R)-N-[(2R,3S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2R,3R,6S,9R,10S,13S)-13-[(2S)-butan-2-yl]-6,10-dimethyl-2-(2-morpholin-4-ylethyl)-5,8,12,15-tetraoxo-11-oxa-4,7,14-triazaspiro[2.12]pentadecan-9-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-3-hydroxy-2-[[(2S,3S)-3-methyl-2-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanediamide
CID 167196562
(2R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2R)-2-benzamido-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-N-[(2R,3S)-1-[[(2S,3S)-1-[[(2S)-1-[[(3S,6S,9S,12R,13S)-3-[(2S)-butan-2-yl]-6-[3-(diaminomethylideneamino)propyl]-9,13-dimethyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-12-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]pentanediamide
CID 162670995
(2R,3R)-N-[(2S,3S)-1-[[(2S)-1-[[(3S,6S,9S,12R,13S)-3-[(2S)-butan-2-yl]-6-cyclohexyl-9-[3-(diaminomethylideneamino)propyl]-13-methyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-12-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2R)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3S)-3-methyl-2-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-methylpentanamide
CID 156679217
(2R)-N-[(2R,3S)-1-[[(2S,3S)-1-[[(2S)-1-[[(3S,6S,9S,12R,13S)-6-(2-aminoethyl)-3-[(2S)-butan-2-yl]-9,13-dimethyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-12-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-3-hydroxy-2-[[(2S,3S)-3-methyl-2-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanediamide
CID 162651471
(2R)-N-[(2R,3S)-1-[[1-cyclohexyl-2-[[(2S)-1-[[(6S,9S,12R,13S)-3-cyclohexyl-6-[3-(diaminomethylideneamino)propyl]-9,13-dimethyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-12-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-3-hydroxy-2-[[(2S,3S)-3-methyl-2-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanediamide
CID 162653499

Frequently Asked Questions

What is the IUPAC name of (2R,5R)-5-[[(2R,5S,6S)-5-[[(2R)-2-benzylbutanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-6-methyl-4-oxooctanoyl]amino]-2-[(2S)-butan-2-yl]-N-[(3S,4S,7S)-8-[[(6R,9R,10S,13S)-13-[(2S)-butan-2-yl]-2-(2-fluoropropyl)-6,10-dimethyl-5,8,12,15-tetraoxo-11-oxa-4,14-diazaspiro[2.12]pentadecan-9-yl]amino]-7-(hydroxymethyl)-3-methyl-5,8-dioxooctan-4-yl]-4-oxooctanediamide;(2R,5R)-5-[[(2S,5S,6S)-5-[[(2R)-2-benzylbutanoyl]amino]-2-(hydroxymethyl)-6-methyl-4-oxooctanoyl]amino]-2-[(2S)-butan-2-yl]-N-[(3S,4S,7S)-8-[[(6R,9R,10S,13S)-13-[(2S)-butan-2-yl]-6-(7,7-difluoroheptyl)-2-(2-fluoropropyl)-10-methyl-5,8,12,15-tetraoxo-11-oxa-4,14-diazaspiro[2.12]pentadecan-9-yl]amino]-7-(hydroxymethyl)-3-methyl-5,8-dioxooctan-4-yl]-4-oxooctanediamide;(2R,5R)-5-[[(2S,5S,6S)-5-[[(2R)-2-benzylbutanoyl]amino]-2-(hydroxymethyl)-6-methyl-4-oxooctanoyl]amino]-2-[(2S)-butan-2-yl]-N-[(3S,4S,7S)-8-[[(6R,9R,10S,13S)-13-[(2S)-butan-2-yl]-2-(2-fluoropropyl)-6-hept-6-enyl-10-methyl-5,8,12,15-tetraoxo-11-oxa-4,14-diazaspiro[2.12]pentadecan-9-yl]amino]-7-(hydroxymethyl)-3-methyl-5,8-dioxooctan-4-yl]-4-oxooctanediamide?
The IUPAC name of (2R,5R)-5-[[(2R,5S,6S)-5-[[(2R)-2-benzylbutanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-6-methyl-4-oxooctanoyl]amino]-2-[(2S)-butan-2-yl]-N-[(3S,4S,7S)-8-[[(6R,9R,10S,13S)-13-[(2S)-butan-2-yl]-2-(2-fluoropropyl)-6,10-dimethyl-5,8,12,15-tetraoxo-11-oxa-4,14-diazaspiro[2.12]pentadecan-9-yl]amino]-7-(hydroxymethyl)-3-methyl-5,8-dioxooctan-4-yl]-4-oxooctanediamide;(2R,5R)-5-[[(2S,5S,6S)-5-[[(2R)-2-benzylbutanoyl]amino]-2-(hydroxymethyl)-6-methyl-4-oxooctanoyl]amino]-2-[(2S)-butan-2-yl]-N-[(3S,4S,7S)-8-[[(6R,9R,10S,13S)-13-[(2S)-butan-2-yl]-6-(7,7-difluoroheptyl)-2-(2-fluoropropyl)-10-methyl-5,8,12,15-tetraoxo-11-oxa-4,14-diazaspiro[2.12]pentadecan-9-yl]amino]-7-(hydroxymethyl)-3-methyl-5,8-dioxooctan-4-yl]-4-oxooctanediamide;(2R,5R)-5-[[(2S,5S,6S)-5-[[(2R)-2-benzylbutanoyl]amino]-2-(hydroxymethyl)-6-methyl-4-oxooctanoyl]amino]-2-[(2S)-butan-2-yl]-N-[(3S,4S,7S)-8-[[(6R,9R,10S,13S)-13-[(2S)-butan-2-yl]-2-(2-fluoropropyl)-6-hept-6-enyl-10-methyl-5,8,12,15-tetraoxo-11-oxa-4,14-diazaspiro[2.12]pentadecan-9-yl]amino]-7-(hydroxymethyl)-3-methyl-5,8-dioxooctan-4-yl]-4-oxooctanediamide (CID 167661829) is (2R,5R)-5-[[(2R,5S,6S)-5-[[(2R)-2-benzylbutanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-6-methyl-4-oxooctanoyl]amino]-2-[(2S)-butan-2-yl]-N-[(3S,4S,7S)-8-[[(6R,9R,10S,13S)-13-[(2S)-butan-2-yl]-2-(2-fluoropropyl)-6,10-dimethyl-5,8,12,15-tetraoxo-11-oxa-4,14-diazaspiro[2.12]pentadecan-9-yl]amino]-7-(hydroxymethyl)-3-methyl-5,8-dioxooctan-4-yl]-4-oxooctanediamide;(2R,5R)-5-[[(2S,5S,6S)-5-[[(2R)-2-benzylbutanoyl]amino]-2-(hydroxymethyl)-6-methyl-4-oxooctanoyl]amino]-2-[(2S)-butan-2-yl]-N-[(3S,4S,7S)-8-[[(6R,9R,10S,13S)-13-[(2S)-butan-2-yl]-6-(7,7-difluoroheptyl)-2-(2-fluoropropyl)-10-methyl-5,8,12,15-tetraoxo-11-oxa-4,14-diazaspiro[2.12]pentadecan-9-yl]amino]-7-(hydroxymethyl)-3-methyl-5,8-dioxooctan-4-yl]-4-oxooctanediamide;(2R,5R)-5-[[(2S,5S,6S)-5-[[(2R)-2-benzylbutanoyl]amino]-2-(hydroxymethyl)-6-methyl-4-oxooctanoyl]amino]-2-[(2S)-butan-2-yl]-N-[(3S,4S,7S)-8-[[(6R,9R,10S,13S)-13-[(2S)-butan-2-yl]-2-(2-fluoropropyl)-6-hept-6-enyl-10-methyl-5,8,12,15-tetraoxo-11-oxa-4,14-diazaspiro[2.12]pentadecan-9-yl]amino]-7-(hydroxymethyl)-3-methyl-5,8-dioxooctan-4-yl]-4-oxooctanediamide.
What is the SMILES notation for (2R,5R)-5-[[(2R,5S,6S)-5-[[(2R)-2-benzylbutanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-6-methyl-4-oxooctanoyl]amino]-2-[(2S)-butan-2-yl]-N-[(3S,4S,7S)-8-[[(6R,9R,10S,13S)-13-[(2S)-butan-2-yl]-2-(2-fluoropropyl)-6,10-dimethyl-5,8,12,15-tetraoxo-11-oxa-4,14-diazaspiro[2.12]pentadecan-9-yl]amino]-7-(hydroxymethyl)-3-methyl-5,8-dioxooctan-4-yl]-4-oxooctanediamide;(2R,5R)-5-[[(2S,5S,6S)-5-[[(2R)-2-benzylbutanoyl]amino]-2-(hydroxymethyl)-6-methyl-4-oxooctanoyl]amino]-2-[(2S)-butan-2-yl]-N-[(3S,4S,7S)-8-[[(6R,9R,10S,13S)-13-[(2S)-butan-2-yl]-6-(7,7-difluoroheptyl)-2-(2-fluoropropyl)-10-methyl-5,8,12,15-tetraoxo-11-oxa-4,14-diazaspiro[2.12]pentadecan-9-yl]amino]-7-(hydroxymethyl)-3-methyl-5,8-dioxooctan-4-yl]-4-oxooctanediamide;(2R,5R)-5-[[(2S,5S,6S)-5-[[(2R)-2-benzylbutanoyl]amino]-2-(hydroxymethyl)-6-methyl-4-oxooctanoyl]amino]-2-[(2S)-butan-2-yl]-N-[(3S,4S,7S)-8-[[(6R,9R,10S,13S)-13-[(2S)-butan-2-yl]-2-(2-fluoropropyl)-6-hept-6-enyl-10-methyl-5,8,12,15-tetraoxo-11-oxa-4,14-diazaspiro[2.12]pentadecan-9-yl]amino]-7-(hydroxymethyl)-3-methyl-5,8-dioxooctan-4-yl]-4-oxooctanediamide?
The canonical SMILES for (2R,5R)-5-[[(2R,5S,6S)-5-[[(2R)-2-benzylbutanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-6-methyl-4-oxooctanoyl]amino]-2-[(2S)-butan-2-yl]-N-[(3S,4S,7S)-8-[[(6R,9R,10S,13S)-13-[(2S)-butan-2-yl]-2-(2-fluoropropyl)-6,10-dimethyl-5,8,12,15-tetraoxo-11-oxa-4,14-diazaspiro[2.12]pentadecan-9-yl]amino]-7-(hydroxymethyl)-3-methyl-5,8-dioxooctan-4-yl]-4-oxooctanediamide;(2R,5R)-5-[[(2S,5S,6S)-5-[[(2R)-2-benzylbutanoyl]amino]-2-(hydroxymethyl)-6-methyl-4-oxooctanoyl]amino]-2-[(2S)-butan-2-yl]-N-[(3S,4S,7S)-8-[[(6R,9R,10S,13S)-13-[(2S)-butan-2-yl]-6-(7,7-difluoroheptyl)-2-(2-fluoropropyl)-10-methyl-5,8,12,15-tetraoxo-11-oxa-4,14-diazaspiro[2.12]pentadecan-9-yl]amino]-7-(hydroxymethyl)-3-methyl-5,8-dioxooctan-4-yl]-4-oxooctanediamide;(2R,5R)-5-[[(2S,5S,6S)-5-[[(2R)-2-benzylbutanoyl]amino]-2-(hydroxymethyl)-6-methyl-4-oxooctanoyl]amino]-2-[(2S)-butan-2-yl]-N-[(3S,4S,7S)-8-[[(6R,9R,10S,13S)-13-[(2S)-butan-2-yl]-2-(2-fluoropropyl)-6-hept-6-enyl-10-methyl-5,8,12,15-tetraoxo-11-oxa-4,14-diazaspiro[2.12]pentadecan-9-yl]amino]-7-(hydroxymethyl)-3-methyl-5,8-dioxooctan-4-yl]-4-oxooctanediamide is C=CCCCCC[C@@H]1CC(=O)[C@H](NC(=O)[C@H](CO)CC(=O)[C@@H](NC(=O)[C@H](CC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CO)CC(=O)[C@@H](NC(=O)[C@H](CC)Cc2ccccc2)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@H](C)OC(=O)[C@H]([C@@H](C)CC)NC(=O)C2(CC2CC(C)F)NC1=O.CC[C@H](Cc1ccccc1)C(=O)N[C@H](C(=O)C[C@@H](CCCN=C(N)N)C(=O)N[C@H](CCC(N)=O)C(=O)C[C@@H](C(=O)N[C@H](C(=O)C[C@@H](CO)C(=O)N[C@H]1C(=O)C[C@@H](C)C(=O)NC2(CC2CC(C)F)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC.CC[C@H](Cc1ccccc1)C(=O)N[C@H](C(=O)C[C@@H](CO)C(=O)N[C@H](CCC(N)=O)C(=O)C[C@@H](C(=O)N[C@H](C(=O)C[C@@H](CO)C(=O)N[C@H]1C(=O)C[C@@H](CCCCCCC(F)F)C(=O)NC2(CC2CC(C)F)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC.
What is the InChIKey of (2R,5R)-5-[[(2R,5S,6S)-5-[[(2R)-2-benzylbutanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-6-methyl-4-oxooctanoyl]amino]-2-[(2S)-butan-2-yl]-N-[(3S,4S,7S)-8-[[(6R,9R,10S,13S)-13-[(2S)-butan-2-yl]-2-(2-fluoropropyl)-6,10-dimethyl-5,8,12,15-tetraoxo-11-oxa-4,14-diazaspiro[2.12]pentadecan-9-yl]amino]-7-(hydroxymethyl)-3-methyl-5,8-dioxooctan-4-yl]-4-oxooctanediamide;(2R,5R)-5-[[(2S,5S,6S)-5-[[(2R)-2-benzylbutanoyl]amino]-2-(hydroxymethyl)-6-methyl-4-oxooctanoyl]amino]-2-[(2S)-butan-2-yl]-N-[(3S,4S,7S)-8-[[(6R,9R,10S,13S)-13-[(2S)-butan-2-yl]-6-(7,7-difluoroheptyl)-2-(2-fluoropropyl)-10-methyl-5,8,12,15-tetraoxo-11-oxa-4,14-diazaspiro[2.12]pentadecan-9-yl]amino]-7-(hydroxymethyl)-3-methyl-5,8-dioxooctan-4-yl]-4-oxooctanediamide;(2R,5R)-5-[[(2S,5S,6S)-5-[[(2R)-2-benzylbutanoyl]amino]-2-(hydroxymethyl)-6-methyl-4-oxooctanoyl]amino]-2-[(2S)-butan-2-yl]-N-[(3S,4S,7S)-8-[[(6R,9R,10S,13S)-13-[(2S)-butan-2-yl]-2-(2-fluoropropyl)-6-hept-6-enyl-10-methyl-5,8,12,15-tetraoxo-11-oxa-4,14-diazaspiro[2.12]pentadecan-9-yl]amino]-7-(hydroxymethyl)-3-methyl-5,8-dioxooctan-4-yl]-4-oxooctanediamide?
The InChIKey is SBIVPTGDEKYTCD-OWGPABKJSA-N. The full InChI is InChI=1S/C70H110F3N7O15.C70H110FN7O15.C67H107FN10O14/c1-12-39(6)51(35-53(83)52(28-29-58(74)87)75-64(89)48(37-81)33-54(84)59(40(7)13-2)76-63(88)46(16-5)31-45-24-20-19-21-25-45)67(92)77-60(41(8)14-3)55(85)34-49(38-82)65(90)78-62-44(11)95-68(93)61(42(9)15-4)79-69(94)70(36-50(70)30-43(10)71)80-66(91)47(32-56(62)86)26-22-17-18-23-27-57(72)73;1-13-19-20-21-25-28-48-33-57(84)62(45(12)93-68(91)61(43(10)17-5)77-69(92)70(78-66(48)89)37-51(70)31-44(11)71)76-65(88)50(39-80)35-56(83)60(42(9)16-4)75-67(90)52(40(7)14-2)36-54(81)53(29-30-58(72)85)73-64(87)49(38-79)34-55(82)59(41(8)15-3)74-63(86)47(18-6)32-46-26-23-22-24-27-46;1-13-36(6)48(33-50(80)49(25-26-54(69)84)73-61(87)45(24-21-27-72-66(70)71)31-52(82)55(37(7)14-2)74-60(86)44(17-5)30-43-22-19-18-20-23-43)63(89)75-56(38(8)15-3)53(83)32-46(35-79)62(88)76-58-42(12)92-64(90)57(39(9)16-4)77-65(91)67(34-47(67)29-41(11)68)78-59(85)40(10)28-51(58)81/h19-21,24-25,39-44,46-52,57,59-62,81-82H,12-18,22-23,26-38H2,1-11H3,(H2,74,87)(H,75,89)(H,76,88)(H,77,92)(H,78,90)(H,79,94)(H,80,91);13,22-24,26-27,40-45,47-53,59-62,79-80H,1,14-21,25,28-39H2,2-12H3,(H2,72,85)(H,73,87)(H,74,86)(H,75,90)(H,76,88)(H,77,92)(H,78,89);18-20,22-23,36-42,44-49,55-58,79H,13-17,21,24-35H2,1-12H3,(H2,69,84)(H,73,87)(H,74,86)(H,75,89)(H,76,88)(H,77,91)(H,78,85)(H4,70,71,72)/t39-,40-,41-,42-,43?,44-,46+,47+,48-,49-,50?,51+,52+,59-,60-,61-,62+,70?;40-,41-,42-,43-,44?,45-,47+,48+,49-,50-,51?,52+,53+,59-,60-,61-,62+,70?;36-,37-,38-,39-,40+,41?,42-,44+,45+,46-,47?,48+,49+,55-,56-,57-,58+,67?/m000/s1.
What are the key properties of (2R,5R)-5-[[(2R,5S,6S)-5-[[(2R)-2-benzylbutanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-6-methyl-4-oxooctanoyl]amino]-2-[(2S)-butan-2-yl]-N-[(3S,4S,7S)-8-[[(6R,9R,10S,13S)-13-[(2S)-butan-2-yl]-2-(2-fluoropropyl)-6,10-dimethyl-5,8,12,15-tetraoxo-11-oxa-4,14-diazaspiro[2.12]pentadecan-9-yl]amino]-7-(hydroxymethyl)-3-methyl-5,8-dioxooctan-4-yl]-4-oxooctanediamide;(2R,5R)-5-[[(2S,5S,6S)-5-[[(2R)-2-benzylbutanoyl]amino]-2-(hydroxymethyl)-6-methyl-4-oxooctanoyl]amino]-2-[(2S)-butan-2-yl]-N-[(3S,4S,7S)-8-[[(6R,9R,10S,13S)-13-[(2S)-butan-2-yl]-6-(7,7-difluoroheptyl)-2-(2-fluoropropyl)-10-methyl-5,8,12,15-tetraoxo-11-oxa-4,14-diazaspiro[2.12]pentadecan-9-yl]amino]-7-(hydroxymethyl)-3-methyl-5,8-dioxooctan-4-yl]-4-oxooctanediamide;(2R,5R)-5-[[(2S,5S,6S)-5-[[(2R)-2-benzylbutanoyl]amino]-2-(hydroxymethyl)-6-methyl-4-oxooctanoyl]amino]-2-[(2S)-butan-2-yl]-N-[(3S,4S,7S)-8-[[(6R,9R,10S,13S)-13-[(2S)-butan-2-yl]-2-(2-fluoropropyl)-6-hept-6-enyl-10-methyl-5,8,12,15-tetraoxo-11-oxa-4,14-diazaspiro[2.12]pentadecan-9-yl]amino]-7-(hydroxymethyl)-3-methyl-5,8-dioxooctan-4-yl]-4-oxooctanediamide?
(2R,5R)-5-[[(2R,5S,6S)-5-[[(2R)-2-benzylbutanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-6-methyl-4-oxooctanoyl]amino]-2-[(2S)-butan-2-yl]-N-[(3S,4S,7S)-8-[[(6R,9R,10S,13S)-13-[(2S)-butan-2-yl]-2-(2-fluoropropyl)-6,10-dimethyl-5,8,12,15-tetraoxo-11-oxa-4,14-diazaspiro[2.12]pentadecan-9-yl]amino]-7-(hydroxymethyl)-3-methyl-5,8-dioxooctan-4-yl]-4-oxooctanediamide;(2R,5R)-5-[[(2S,5S,6S)-5-[[(2R)-2-benzylbutanoyl]amino]-2-(hydroxymethyl)-6-methyl-4-oxooctanoyl]amino]-2-[(2S)-butan-2-yl]-N-[(3S,4S,7S)-8-[[(6R,9R,10S,13S)-13-[(2S)-butan-2-yl]-6-(7,7-difluoroheptyl)-2-(2-fluoropropyl)-10-methyl-5,8,12,15-tetraoxo-11-oxa-4,14-diazaspiro[2.12]pentadecan-9-yl]amino]-7-(hydroxymethyl)-3-methyl-5,8-dioxooctan-4-yl]-4-oxooctanediamide;(2R,5R)-5-[[(2S,5S,6S)-5-[[(2R)-2-benzylbutanoyl]amino]-2-(hydroxymethyl)-6-methyl-4-oxooctanoyl]amino]-2-[(2S)-butan-2-yl]-N-[(3S,4S,7S)-8-[[(6R,9R,10S,13S)-13-[(2S)-butan-2-yl]-2-(2-fluoropropyl)-6-hept-6-enyl-10-methyl-5,8,12,15-tetraoxo-11-oxa-4,14-diazaspiro[2.12]pentadecan-9-yl]amino]-7-(hydroxymethyl)-3-methyl-5,8-dioxooctan-4-yl]-4-oxooctanediamide has a molecular weight of 3951.01 g/mol, XLogP of 16.77, 121 rotatable bonds, 28 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-5-[[(2R,5S,6S)-5-[[(2R)-2-benzylbutanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-6-methyl-4-oxooctanoyl]amino]-2-[(2S)-butan-2-yl]-N-[(3S,4S,7S)-8-[[(6R,9R,10S,13S)-13-[(2S)-butan-2-yl]-2-(2-fluoropropyl)-6,10-dimethyl-5,8,12,15-tetraoxo-11-oxa-4,14-diazaspiro[2.12]pentadecan-9-yl]amino]-7-(hydroxymethyl)-3-methyl-5,8-dioxooctan-4-yl]-4-oxooctanediamide;(2R,5R)-5-[[(2S,5S,6S)-5-[[(2R)-2-benzylbutanoyl]amino]-2-(hydroxymethyl)-6-methyl-4-oxooctanoyl]amino]-2-[(2S)-butan-2-yl]-N-[(3S,4S,7S)-8-[[(6R,9R,10S,13S)-13-[(2S)-butan-2-yl]-6-(7,7-difluoroheptyl)-2-(2-fluoropropyl)-10-methyl-5,8,12,15-tetraoxo-11-oxa-4,14-diazaspiro[2.12]pentadecan-9-yl]amino]-7-(hydroxymethyl)-3-methyl-5,8-dioxooctan-4-yl]-4-oxooctanediamide;(2R,5R)-5-[[(2S,5S,6S)-5-[[(2R)-2-benzylbutanoyl]amino]-2-(hydroxymethyl)-6-methyl-4-oxooctanoyl]amino]-2-[(2S)-butan-2-yl]-N-[(3S,4S,7S)-8-[[(6R,9R,10S,13S)-13-[(2S)-butan-2-yl]-2-(2-fluoropropyl)-6-hept-6-enyl-10-methyl-5,8,12,15-tetraoxo-11-oxa-4,14-diazaspiro[2.12]pentadecan-9-yl]amino]-7-(hydroxymethyl)-3-methyl-5,8-dioxooctan-4-yl]-4-oxooctanediamide is sourced from PubChem (CID 167661829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).