bis(3-[(7R,10S,13S,16S,19S,22S,25S,28R,31R,34S,37S,40S,43R,46R)-40-(2-amino-2-oxoethyl)-19-benzyl-10-tert-butyl-7-carbamoyl-13,22-bis(carboxymethyl)-25-ethyl-16-[(4-hydroxyphenyl)methyl]-31,43-dimethyl-46-[[(2S)-2-[[2-(methylamino)acetyl]amino]propanoyl]amino]-34-(naphthalen-1-ylmethyl)-9,12,15,18,21,24,27,30,33,36,39,42,45-tridecaoxo-5,48,53-trithia-8,11,14,17,20,23,26,29,32,35,38,41,44-tridecazatricyclo[26.23.3.13,50]pentapentaconta-1(51),2,50(55)-trien-37-yl]propanoic acid);[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[[5-oxo-5-(3-oxopropylamino)pentanoyl]amino]butanoyl]amino]pentanoyl]amino]phenyl]methyl 2-[2-butoxy-6-oxo-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-4-yl]acetate;bis(carbon dioxide);2-[[5-oxo-5-(3-oxopropylamino)pentan-2-yl]disulfanyl]ethyl N-[2-butoxy-6-oxo-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-4-yl]carbamate

C262H345N53O68S8 — CID 162001448

IUPACbis(3-[(7R,10S,13S,16S,19S,22S,25S,28R,31R,34S,37S,40S,43R,46R)-40-(2-amino-2-oxoethyl)-19-benzyl-10-tert-butyl-7-carbamoyl-13,22-bis(carboxymethyl)-25-ethyl-16-[(4-hydroxyphenyl)methyl]-31,43-dimethyl-46-[[(2S)-2-[[2-(methylamino)acetyl]amino]propanoyl]amino]-34-(naphthalen-1-ylmethyl)-9,12,15,18,21,24,27,30,33,36,39,42,45-tridecaoxo-5,48,53-trithia-8,11,14,17,20,23,26,29,32,35,38,41,44-tridecazatricyclo[26.23.3.13,50]pentapentaconta-1(51),2,50(55)-trien-37-yl]propanoic acid);[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[[5-oxo-5-(3-oxopropylamino)pentanoyl]amino]butanoyl]amino]pentanoyl]amino]phenyl]methyl 2-[2-butoxy-6-oxo-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-4-yl]acetate;bis(carbon dioxide);2-[[5-oxo-5-(3-oxopropylamino)pentan-2-yl]disulfanyl]ethyl N-[2-butoxy-6-oxo-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-4-yl]carbamate
SMILESCCCCOc1nc(CC(=O)OCc2ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCC(=O)NCCC=O)C(C)C)cc2)c2c(n1)N(Cc1cccc(CN3CCCC3)c1)CC(=O)N2.CCCCOc1nc(NC(=O)OCCSSC(C)CCC(=O)NCCC=O)c2c(n1)N(Cc1cccc(CN3CCCC3)c1)CC(=O)C2.CC[C@@H]1NC(=O)[C@@H]2CSCc3cc(cc(c3)CSC[C@H](NC(=O)[C@H](C)NC(=O)CNC)C(=O)N[C@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc3cccc4ccccc34)C(=O)N[C@H](C)C(=O)N2)CSC[C@@H](C(N)=O)NC(=O)[C@H](C(C)(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC1=O.CC[C@@H]1NC(=O)[C@@H]2CSCc3cc(cc(c3)CSC[C@H](NC(=O)[C@H](C)NC(=O)CNC)C(=O)N[C@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc3cccc4ccccc34)C(=O)N[C@H](C)C(=O)N2)CSC[C@@H](C(N)=O)NC(=O)[C@H](C(C)(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC1=O.O=C=O.O=C=O
InChIInChI=1S/2C88H114N18O24S3.C50H69N11O10.C34H48N6O6S2.2CO2/c2*1-9-56-77(120)101-62(35-70(112)113)83(126)99-58(31-47-16-11-10-12-17-47)80(123)98-59(32-48-22-24-54(107)25-23-48)81(124)102-63(36-71(114)115)84(127)106-72(88(5,6)7)87(130)103-64(73(90)116)41-131-38-49-28-50-30-51(29-49)40-133-43-66(86(129)95-56)105-76(119)46(4)93-79(122)60(33-53-20-15-19-52-18-13-14-21-55(52)53)100-78(121)57(26-27-69(110)111)96-82(125)61(34-67(89)108)97-75(118)45(3)94-85(128)65(42-132-39-50)104-74(117)44(2)92-68(109)37-91-8;1-4-5-26-70-50-56-39(45-46(59-50)61(31-42(65)58-45)30-36-13-8-12-35(27-36)29-60-23-6-7-24-60)28-43(66)71-32-34-17-19-37(20-18-34)54-47(67)38(14-10-21-53-49(51)69)55-48(68)44(33(2)3)57-41(64)16-9-15-40(63)52-22-11-25-62;1-3-4-17-45-33-36-31(37-34(44)46-18-19-47-48-25(2)11-12-30(43)35-13-8-16-41)29-21-28(42)24-40(32(29)38-33)23-27-10-7-9-26(20-27)22-39-14-5-6-15-39;2*2-1-3/h2*10-25,28-30,44-46,56-66,72,91,107H,9,26-27,31-43H2,1-8H3,(H2,89,108)(H2,90,116)(H,92,109)(H,93,122)(H,94,128)(H,95,129)(H,96,125)(H,97,118)(H,98,123)(H,99,126)(H,100,121)(H,101,120)(H,102,124)(H,103,130)(H,104,117)(H,105,119)(H,106,127)(H,110,111)(H,112,113)(H,114,115);8,12-13,17-20,25,27,33,38,44H,4-7,9-11,14-16,21-24,26,28-32H2,1-3H3,(H,52,63)(H,54,67)(H,55,68)(H,57,64)(H,58,65)(H3,51,53,69);7,9-10,16,20,25H,3-6,8,11-15,17-19,21-24H2,1-2H3,(H,35,43)(H,36,37,38,44);;/t2*44-,45+,46+,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,72+;38-,44-;;;/m000.../s1
InChIKeyYSGRAPQSBPHHGB-XJWAVAMHSA-N
MW5581.48 g/mol
LogP1.77
Rot. Bonds93

About bis(3-[(7R,10S,13S,16S,19S,22S,25S,28R,31R,34S,37S,40S,43R,46R)-40-(2-amino-2-oxoethyl)-19-benzyl-10-tert-butyl-7-carbamoyl-13,22-bis(carboxymethyl)-25-ethyl-16-[(4-hydroxyphenyl)methyl]-31,43-dimethyl-46-[[(2S)-2-[[2-(methylamino)acetyl]amino]propanoyl]amino]-34-(naphthalen-1-ylmethyl)-9,12,15,18,21,24,27,30,33,36,39,42,45-tridecaoxo-5,48,53-trithia-8,11,14,17,20,23,26,29,32,35,38,41,44-tridecazatricyclo[26.23.3.13,50]pentapentaconta-1(51),2,50(55)-trien-37-yl]propanoic acid);[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[[5-oxo-5-(3-oxopropylamino)pentanoyl]amino]butanoyl]amino]pentanoyl]amino]phenyl]methyl 2-[2-butoxy-6-oxo-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-4-yl]acetate;bis(carbon dioxide);2-[[5-oxo-5-(3-oxopropylamino)pentan-2-yl]disulfanyl]ethyl N-[2-butoxy-6-oxo-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-4-yl]carbamate

bis(3-[(7R,10S,13S,16S,19S,22S,25S,28R,31R,34S,37S,40S,43R,46R)-40-(2-amino-2-oxoethyl)-19-benzyl-10-tert-butyl-7-carbamoyl-13,22-bis(carboxymethyl)-25-ethyl-16-[(4-hydroxyphenyl)methyl]-31,43-dimethyl-46-[[(2S)-2-[[2-(methylamino)acetyl]amino]propanoyl]amino]-34-(naphthalen-1-ylmethyl)-9,12,15,18,21,24,27,30,33,36,39,42,45-tridecaoxo-5,48,53-trithia-8,11,14,17,20,23,26,29,32,35,38,41,44-tridecazatricyclo[26.23.3.13,50]pentapentaconta-1(51),2,50(55)-trien-37-yl]propanoic acid);[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[[5-oxo-5-(3-oxopropylamino)pentanoyl]amino]butanoyl]amino]pentanoyl]amino]phenyl]methyl 2-[2-butoxy-6-oxo-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-4-yl]acetate;bis(carbon dioxide);2-[[5-oxo-5-(3-oxopropylamino)pentan-2-yl]disulfanyl]ethyl N-[2-butoxy-6-oxo-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-4-yl]carbamate (PubChem CID 162001448) has the molecular formula C262H345N53O68S8 and a molecular weight of 5581.48 g/mol. Its IUPAC name is bis(3-[(7R,10S,13S,16S,19S,22S,25S,28R,31R,34S,37S,40S,43R,46R)-40-(2-amino-2-oxoethyl)-19-benzyl-10-tert-butyl-7-carbamoyl-13,22-bis(carboxymethyl)-25-ethyl-16-[(4-hydroxyphenyl)methyl]-31,43-dimethyl-46-[[(2S)-2-[[2-(methylamino)acetyl]amino]propanoyl]amino]-34-(naphthalen-1-ylmethyl)-9,12,15,18,21,24,27,30,33,36,39,42,45-tridecaoxo-5,48,53-trithia-8,11,14,17,20,23,26,29,32,35,38,41,44-tridecazatricyclo[26.23.3.13,50]pentapentaconta-1(51),2,50(55)-trien-37-yl]propanoic acid);[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[[5-oxo-5-(3-oxopropylamino)pentanoyl]amino]butanoyl]amino]pentanoyl]amino]phenyl]methyl 2-[2-butoxy-6-oxo-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-4-yl]acetate;bis(carbon dioxide);2-[[5-oxo-5-(3-oxopropylamino)pentan-2-yl]disulfanyl]ethyl N-[2-butoxy-6-oxo-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-4-yl]carbamate.

Molecular Properties

Compound Namebis(3-[(7R,10S,13S,16S,19S,22S,25S,28R,31R,34S,37S,40S,43R,46R)-40-(2-amino-2-oxoethyl)-19-benzyl-10-tert-butyl-7-carbamoyl-13,22-bis(carboxymethyl)-25-ethyl-16-[(4-hydroxyphenyl)methyl]-31,43-dimethyl-46-[[(2S)-2-[[2-(methylamino)acetyl]amino]propanoyl]amino]-34-(naphthalen-1-ylmethyl)-9,12,15,18,21,24,27,30,33,36,39,42,45-tridecaoxo-5,48,53-trithia-8,11,14,17,20,23,26,29,32,35,38,41,44-tridecazatricyclo[26.23.3.13,50]pentapentaconta-1(51),2,50(55)-trien-37-yl]propanoic acid);[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[[5-oxo-5-(3-oxopropylamino)pentanoyl]amino]butanoyl]amino]pentanoyl]amino]phenyl]methyl 2-[2-butoxy-6-oxo-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-4-yl]acetate;bis(carbon dioxide);2-[[5-oxo-5-(3-oxopropylamino)pentan-2-yl]disulfanyl]ethyl N-[2-butoxy-6-oxo-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-4-yl]carbamate
PubChem CID162001448
Molecular FormulaC262H345N53O68S8
Molecular Weight5581.48 g/mol
Exact Mass5577.29
IUPAC Namebis(3-[(7R,10S,13S,16S,19S,22S,25S,28R,31R,34S,37S,40S,43R,46R)-40-(2-amino-2-oxoethyl)-19-benzyl-10-tert-butyl-7-carbamoyl-13,22-bis(carboxymethyl)-25-ethyl-16-[(4-hydroxyphenyl)methyl]-31,43-dimethyl-46-[[(2S)-2-[[2-(methylamino)acetyl]amino]propanoyl]amino]-34-(naphthalen-1-ylmethyl)-9,12,15,18,21,24,27,30,33,36,39,42,45-tridecaoxo-5,48,53-trithia-8,11,14,17,20,23,26,29,32,35,38,41,44-tridecazatricyclo[26.23.3.13,50]pentapentaconta-1(51),2,50(55)-trien-37-yl]propanoic acid);[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[[5-oxo-5-(3-oxopropylamino)pentanoyl]amino]butanoyl]amino]pentanoyl]amino]phenyl]methyl 2-[2-butoxy-6-oxo-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-4-yl]acetate;bis(carbon dioxide);2-[[5-oxo-5-(3-oxopropylamino)pentan-2-yl]disulfanyl]ethyl N-[2-butoxy-6-oxo-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-4-yl]carbamate
SMILESCCCCOc1nc(CC(=O)OCc2ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCC(=O)NCCC=O)C(C)C)cc2)c2c(n1)N(Cc1cccc(CN3CCCC3)c1)CC(=O)N2.CCCCOc1nc(NC(=O)OCCSSC(C)CCC(=O)NCCC=O)c2c(n1)N(Cc1cccc(CN3CCCC3)c1)CC(=O)C2.CC[C@@H]1NC(=O)[C@@H]2CSCc3cc(cc(c3)CSC[C@H](NC(=O)[C@H](C)NC(=O)CNC)C(=O)N[C@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc3cccc4ccccc34)C(=O)N[C@H](C)C(=O)N2)CSC[C@@H](C(N)=O)NC(=O)[C@H](C(C)(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC1=O.CC[C@@H]1NC(=O)[C@@H]2CSCc3cc(cc(c3)CSC[C@H](NC(=O)[C@H](C)NC(=O)CNC)C(=O)N[C@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc3cccc4ccccc34)C(=O)N[C@H](C)C(=O)N2)CSC[C@@H](C(N)=O)NC(=O)[C@H](C(C)(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC1=O.O=C=O.O=C=O
InChIInChI=1S/2C88H114N18O24S3.C50H69N11O10.C34H48N6O6S2.2CO2/c2*1-9-56-77(120)101-62(35-70(112)113)83(126)99-58(31-47-16-11-10-12-17-47)80(123)98-59(32-48-22-24-54(107)25-23-48)81(124)102-63(36-71(114)115)84(127)106-72(88(5,6)7)87(130)103-64(73(90)116)41-131-38-49-28-50-30-51(29-49)40-133-43-66(86(129)95-56)105-76(119)46(4)93-79(122)60(33-53-20-15-19-52-18-13-14-21-55(52)53)100-78(121)57(26-27-69(110)111)96-82(125)61(34-67(89)108)97-75(118)45(3)94-85(128)65(42-132-39-50)104-74(117)44(2)92-68(109)37-91-8;1-4-5-26-70-50-56-39(45-46(59-50)61(31-42(65)58-45)30-36-13-8-12-35(27-36)29-60-23-6-7-24-60)28-43(66)71-32-34-17-19-37(20-18-34)54-47(67)38(14-10-21-53-49(51)69)55-48(68)44(33(2)3)57-41(64)16-9-15-40(63)52-22-11-25-62;1-3-4-17-45-33-36-31(37-34(44)46-18-19-47-48-25(2)11-12-30(43)35-13-8-16-41)29-21-28(42)24-40(32(29)38-33)23-27-10-7-9-26(20-27)22-39-14-5-6-15-39;2*2-1-3/h2*10-25,28-30,44-46,56-66,72,91,107H,9,26-27,31-43H2,1-8H3,(H2,89,108)(H2,90,116)(H,92,109)(H,93,122)(H,94,128)(H,95,129)(H,96,125)(H,97,118)(H,98,123)(H,99,126)(H,100,121)(H,101,120)(H,102,124)(H,103,130)(H,104,117)(H,105,119)(H,106,127)(H,110,111)(H,112,113)(H,114,115);8,12-13,17-20,25,27,33,38,44H,4-7,9-11,14-16,21-24,26,28-32H2,1-3H3,(H,52,63)(H,54,67)(H,55,68)(H,57,64)(H,58,65)(H3,51,53,69);7,9-10,16,20,25H,3-6,8,11-15,17-19,21-24H2,1-2H3,(H,35,43)(H,36,37,38,44);;/t2*44-,45+,46+,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,72+;38-,44-;;;/m000.../s1
InChIKeyYSGRAPQSBPHHGB-XJWAVAMHSA-N
XLogP1.77
TPSA1830.50 Ų
H-Bond Donors53
H-Bond Acceptors80
Rotatable Bonds93
Heavy Atoms391
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5005581.48
LogP ≤ 51.77
H-Bond Donors ≤ 553
H-Bond Acceptors ≤ 1080

Analyze bis(3-[(7R,10S,13S,16S,19S,22S,25S,28R,31R,34S,37S,40S,43R,46R)-40-(2-amino-2-oxoethyl)-19-benzyl-10-tert-butyl-7-carbamoyl-13,22-bis(carboxymethyl)-25-ethyl-16-[(4-hydroxyphenyl)methyl]-31,43-dimethyl-46-[[(2S)-2-[[2-(methylamino)acetyl]amino]propanoyl]amino]-34-(naphthalen-1-ylmethyl)-9,12,15,18,21,24,27,30,33,36,39,42,45-tridecaoxo-5,48,53-trithia-8,11,14,17,20,23,26,29,32,35,38,41,44-tridecazatricyclo[26.23.3.13,50]pentapentaconta-1(51),2,50(55)-trien-37-yl]propanoic acid);[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[[5-oxo-5-(3-oxopropylamino)pentanoyl]amino]butanoyl]amino]pentanoyl]amino]phenyl]methyl 2-[2-butoxy-6-oxo-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-4-yl]acetate;bis(carbon dioxide);2-[[5-oxo-5-(3-oxopropylamino)pentan-2-yl]disulfanyl]ethyl N-[2-butoxy-6-oxo-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-4-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(3-[(7R,10S,13S,16S,19S,22S,25S,28R,31R,34S,37S,40S,43R,46R)-40-(2-amino-2-oxoethyl)-19-benzyl-10-tert-butyl-7-carbamoyl-13,22-bis(carboxymethyl)-25-ethyl-16-[(4-hydroxyphenyl)methyl]-31,43-dimethyl-46-[[(2S)-2-[[2-(methylamino)acetyl]amino]propanoyl]amino]-34-(naphthalen-1-ylmethyl)-9,12,15,18,21,24,27,30,33,36,39,42,45-tridecaoxo-5,48,53-trithia-8,11,14,17,20,23,26,29,32,35,38,41,44-tridecazatricyclo[26.23.3.13,50]pentapentaconta-1(51),2,50(55)-trien-37-yl]propanoic acid);[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[[5-oxo-5-(3-oxopropylamino)pentanoyl]amino]butanoyl]amino]pentanoyl]amino]phenyl]methyl 2-[2-butoxy-6-oxo-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-4-yl]acetate;bis(carbon dioxide);2-[[5-oxo-5-(3-oxopropylamino)pentan-2-yl]disulfanyl]ethyl N-[2-butoxy-6-oxo-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-4-yl]carbamate?
The IUPAC name of bis(3-[(7R,10S,13S,16S,19S,22S,25S,28R,31R,34S,37S,40S,43R,46R)-40-(2-amino-2-oxoethyl)-19-benzyl-10-tert-butyl-7-carbamoyl-13,22-bis(carboxymethyl)-25-ethyl-16-[(4-hydroxyphenyl)methyl]-31,43-dimethyl-46-[[(2S)-2-[[2-(methylamino)acetyl]amino]propanoyl]amino]-34-(naphthalen-1-ylmethyl)-9,12,15,18,21,24,27,30,33,36,39,42,45-tridecaoxo-5,48,53-trithia-8,11,14,17,20,23,26,29,32,35,38,41,44-tridecazatricyclo[26.23.3.13,50]pentapentaconta-1(51),2,50(55)-trien-37-yl]propanoic acid);[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[[5-oxo-5-(3-oxopropylamino)pentanoyl]amino]butanoyl]amino]pentanoyl]amino]phenyl]methyl 2-[2-butoxy-6-oxo-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-4-yl]acetate;bis(carbon dioxide);2-[[5-oxo-5-(3-oxopropylamino)pentan-2-yl]disulfanyl]ethyl N-[2-butoxy-6-oxo-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-4-yl]carbamate (CID 162001448) is bis(3-[(7R,10S,13S,16S,19S,22S,25S,28R,31R,34S,37S,40S,43R,46R)-40-(2-amino-2-oxoethyl)-19-benzyl-10-tert-butyl-7-carbamoyl-13,22-bis(carboxymethyl)-25-ethyl-16-[(4-hydroxyphenyl)methyl]-31,43-dimethyl-46-[[(2S)-2-[[2-(methylamino)acetyl]amino]propanoyl]amino]-34-(naphthalen-1-ylmethyl)-9,12,15,18,21,24,27,30,33,36,39,42,45-tridecaoxo-5,48,53-trithia-8,11,14,17,20,23,26,29,32,35,38,41,44-tridecazatricyclo[26.23.3.13,50]pentapentaconta-1(51),2,50(55)-trien-37-yl]propanoic acid);[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[[5-oxo-5-(3-oxopropylamino)pentanoyl]amino]butanoyl]amino]pentanoyl]amino]phenyl]methyl 2-[2-butoxy-6-oxo-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-4-yl]acetate;bis(carbon dioxide);2-[[5-oxo-5-(3-oxopropylamino)pentan-2-yl]disulfanyl]ethyl N-[2-butoxy-6-oxo-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-4-yl]carbamate.
What is the SMILES notation for bis(3-[(7R,10S,13S,16S,19S,22S,25S,28R,31R,34S,37S,40S,43R,46R)-40-(2-amino-2-oxoethyl)-19-benzyl-10-tert-butyl-7-carbamoyl-13,22-bis(carboxymethyl)-25-ethyl-16-[(4-hydroxyphenyl)methyl]-31,43-dimethyl-46-[[(2S)-2-[[2-(methylamino)acetyl]amino]propanoyl]amino]-34-(naphthalen-1-ylmethyl)-9,12,15,18,21,24,27,30,33,36,39,42,45-tridecaoxo-5,48,53-trithia-8,11,14,17,20,23,26,29,32,35,38,41,44-tridecazatricyclo[26.23.3.13,50]pentapentaconta-1(51),2,50(55)-trien-37-yl]propanoic acid);[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[[5-oxo-5-(3-oxopropylamino)pentanoyl]amino]butanoyl]amino]pentanoyl]amino]phenyl]methyl 2-[2-butoxy-6-oxo-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-4-yl]acetate;bis(carbon dioxide);2-[[5-oxo-5-(3-oxopropylamino)pentan-2-yl]disulfanyl]ethyl N-[2-butoxy-6-oxo-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-4-yl]carbamate?
The canonical SMILES for bis(3-[(7R,10S,13S,16S,19S,22S,25S,28R,31R,34S,37S,40S,43R,46R)-40-(2-amino-2-oxoethyl)-19-benzyl-10-tert-butyl-7-carbamoyl-13,22-bis(carboxymethyl)-25-ethyl-16-[(4-hydroxyphenyl)methyl]-31,43-dimethyl-46-[[(2S)-2-[[2-(methylamino)acetyl]amino]propanoyl]amino]-34-(naphthalen-1-ylmethyl)-9,12,15,18,21,24,27,30,33,36,39,42,45-tridecaoxo-5,48,53-trithia-8,11,14,17,20,23,26,29,32,35,38,41,44-tridecazatricyclo[26.23.3.13,50]pentapentaconta-1(51),2,50(55)-trien-37-yl]propanoic acid);[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[[5-oxo-5-(3-oxopropylamino)pentanoyl]amino]butanoyl]amino]pentanoyl]amino]phenyl]methyl 2-[2-butoxy-6-oxo-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-4-yl]acetate;bis(carbon dioxide);2-[[5-oxo-5-(3-oxopropylamino)pentan-2-yl]disulfanyl]ethyl N-[2-butoxy-6-oxo-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-4-yl]carbamate is CCCCOc1nc(CC(=O)OCc2ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCC(=O)NCCC=O)C(C)C)cc2)c2c(n1)N(Cc1cccc(CN3CCCC3)c1)CC(=O)N2.CCCCOc1nc(NC(=O)OCCSSC(C)CCC(=O)NCCC=O)c2c(n1)N(Cc1cccc(CN3CCCC3)c1)CC(=O)C2.CC[C@@H]1NC(=O)[C@@H]2CSCc3cc(cc(c3)CSC[C@H](NC(=O)[C@H](C)NC(=O)CNC)C(=O)N[C@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc3cccc4ccccc34)C(=O)N[C@H](C)C(=O)N2)CSC[C@@H](C(N)=O)NC(=O)[C@H](C(C)(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC1=O.CC[C@@H]1NC(=O)[C@@H]2CSCc3cc(cc(c3)CSC[C@H](NC(=O)[C@H](C)NC(=O)CNC)C(=O)N[C@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc3cccc4ccccc34)C(=O)N[C@H](C)C(=O)N2)CSC[C@@H](C(N)=O)NC(=O)[C@H](C(C)(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC1=O.O=C=O.O=C=O.
What is the InChIKey of bis(3-[(7R,10S,13S,16S,19S,22S,25S,28R,31R,34S,37S,40S,43R,46R)-40-(2-amino-2-oxoethyl)-19-benzyl-10-tert-butyl-7-carbamoyl-13,22-bis(carboxymethyl)-25-ethyl-16-[(4-hydroxyphenyl)methyl]-31,43-dimethyl-46-[[(2S)-2-[[2-(methylamino)acetyl]amino]propanoyl]amino]-34-(naphthalen-1-ylmethyl)-9,12,15,18,21,24,27,30,33,36,39,42,45-tridecaoxo-5,48,53-trithia-8,11,14,17,20,23,26,29,32,35,38,41,44-tridecazatricyclo[26.23.3.13,50]pentapentaconta-1(51),2,50(55)-trien-37-yl]propanoic acid);[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[[5-oxo-5-(3-oxopropylamino)pentanoyl]amino]butanoyl]amino]pentanoyl]amino]phenyl]methyl 2-[2-butoxy-6-oxo-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-4-yl]acetate;bis(carbon dioxide);2-[[5-oxo-5-(3-oxopropylamino)pentan-2-yl]disulfanyl]ethyl N-[2-butoxy-6-oxo-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-4-yl]carbamate?
The InChIKey is YSGRAPQSBPHHGB-XJWAVAMHSA-N. The full InChI is InChI=1S/2C88H114N18O24S3.C50H69N11O10.C34H48N6O6S2.2CO2/c2*1-9-56-77(120)101-62(35-70(112)113)83(126)99-58(31-47-16-11-10-12-17-47)80(123)98-59(32-48-22-24-54(107)25-23-48)81(124)102-63(36-71(114)115)84(127)106-72(88(5,6)7)87(130)103-64(73(90)116)41-131-38-49-28-50-30-51(29-49)40-133-43-66(86(129)95-56)105-76(119)46(4)93-79(122)60(33-53-20-15-19-52-18-13-14-21-55(52)53)100-78(121)57(26-27-69(110)111)96-82(125)61(34-67(89)108)97-75(118)45(3)94-85(128)65(42-132-39-50)104-74(117)44(2)92-68(109)37-91-8;1-4-5-26-70-50-56-39(45-46(59-50)61(31-42(65)58-45)30-36-13-8-12-35(27-36)29-60-23-6-7-24-60)28-43(66)71-32-34-17-19-37(20-18-34)54-47(67)38(14-10-21-53-49(51)69)55-48(68)44(33(2)3)57-41(64)16-9-15-40(63)52-22-11-25-62;1-3-4-17-45-33-36-31(37-34(44)46-18-19-47-48-25(2)11-12-30(43)35-13-8-16-41)29-21-28(42)24-40(32(29)38-33)23-27-10-7-9-26(20-27)22-39-14-5-6-15-39;2*2-1-3/h2*10-25,28-30,44-46,56-66,72,91,107H,9,26-27,31-43H2,1-8H3,(H2,89,108)(H2,90,116)(H,92,109)(H,93,122)(H,94,128)(H,95,129)(H,96,125)(H,97,118)(H,98,123)(H,99,126)(H,100,121)(H,101,120)(H,102,124)(H,103,130)(H,104,117)(H,105,119)(H,106,127)(H,110,111)(H,112,113)(H,114,115);8,12-13,17-20,25,27,33,38,44H,4-7,9-11,14-16,21-24,26,28-32H2,1-3H3,(H,52,63)(H,54,67)(H,55,68)(H,57,64)(H,58,65)(H3,51,53,69);7,9-10,16,20,25H,3-6,8,11-15,17-19,21-24H2,1-2H3,(H,35,43)(H,36,37,38,44);;/t2*44-,45+,46+,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,72+;38-,44-;;;/m000.../s1.
What are the key properties of bis(3-[(7R,10S,13S,16S,19S,22S,25S,28R,31R,34S,37S,40S,43R,46R)-40-(2-amino-2-oxoethyl)-19-benzyl-10-tert-butyl-7-carbamoyl-13,22-bis(carboxymethyl)-25-ethyl-16-[(4-hydroxyphenyl)methyl]-31,43-dimethyl-46-[[(2S)-2-[[2-(methylamino)acetyl]amino]propanoyl]amino]-34-(naphthalen-1-ylmethyl)-9,12,15,18,21,24,27,30,33,36,39,42,45-tridecaoxo-5,48,53-trithia-8,11,14,17,20,23,26,29,32,35,38,41,44-tridecazatricyclo[26.23.3.13,50]pentapentaconta-1(51),2,50(55)-trien-37-yl]propanoic acid);[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[[5-oxo-5-(3-oxopropylamino)pentanoyl]amino]butanoyl]amino]pentanoyl]amino]phenyl]methyl 2-[2-butoxy-6-oxo-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-4-yl]acetate;bis(carbon dioxide);2-[[5-oxo-5-(3-oxopropylamino)pentan-2-yl]disulfanyl]ethyl N-[2-butoxy-6-oxo-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-4-yl]carbamate?
bis(3-[(7R,10S,13S,16S,19S,22S,25S,28R,31R,34S,37S,40S,43R,46R)-40-(2-amino-2-oxoethyl)-19-benzyl-10-tert-butyl-7-carbamoyl-13,22-bis(carboxymethyl)-25-ethyl-16-[(4-hydroxyphenyl)methyl]-31,43-dimethyl-46-[[(2S)-2-[[2-(methylamino)acetyl]amino]propanoyl]amino]-34-(naphthalen-1-ylmethyl)-9,12,15,18,21,24,27,30,33,36,39,42,45-tridecaoxo-5,48,53-trithia-8,11,14,17,20,23,26,29,32,35,38,41,44-tridecazatricyclo[26.23.3.13,50]pentapentaconta-1(51),2,50(55)-trien-37-yl]propanoic acid);[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[[5-oxo-5-(3-oxopropylamino)pentanoyl]amino]butanoyl]amino]pentanoyl]amino]phenyl]methyl 2-[2-butoxy-6-oxo-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-4-yl]acetate;bis(carbon dioxide);2-[[5-oxo-5-(3-oxopropylamino)pentan-2-yl]disulfanyl]ethyl N-[2-butoxy-6-oxo-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-4-yl]carbamate has a molecular weight of 5581.48 g/mol, XLogP of 1.77, 93 rotatable bonds, 53 hydrogen bond donors, and 80 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-[(7R,10S,13S,16S,19S,22S,25S,28R,31R,34S,37S,40S,43R,46R)-40-(2-amino-2-oxoethyl)-19-benzyl-10-tert-butyl-7-carbamoyl-13,22-bis(carboxymethyl)-25-ethyl-16-[(4-hydroxyphenyl)methyl]-31,43-dimethyl-46-[[(2S)-2-[[2-(methylamino)acetyl]amino]propanoyl]amino]-34-(naphthalen-1-ylmethyl)-9,12,15,18,21,24,27,30,33,36,39,42,45-tridecaoxo-5,48,53-trithia-8,11,14,17,20,23,26,29,32,35,38,41,44-tridecazatricyclo[26.23.3.13,50]pentapentaconta-1(51),2,50(55)-trien-37-yl]propanoic acid);[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[[5-oxo-5-(3-oxopropylamino)pentanoyl]amino]butanoyl]amino]pentanoyl]amino]phenyl]methyl 2-[2-butoxy-6-oxo-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-4-yl]acetate;bis(carbon dioxide);2-[[5-oxo-5-(3-oxopropylamino)pentan-2-yl]disulfanyl]ethyl N-[2-butoxy-6-oxo-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-4-yl]carbamate is sourced from PubChem (CID 162001448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).