(3S)-4-[[2-[(1-amino-3-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl]-methylamino]-3-[[(2S,3S)-3-methyl-2-[3-[[2-[4-(2-naphthalen-2-yl-2-oxoethyl)phenyl]acetyl]amino]-2-oxopyrrolidin-1-yl]pentanoyl]amino]-4-oxobutanoic acid;(3S)-6-[(1-amino-3-methyl-1-oxopentan-2-yl)carbamoyl]-3-[[(2S,5S)-2-[(2S)-butan-2-yl]-8-(diaminomethylideneamino)-5-[[2-[4-(2-naphthalen-2-yl-2-oxoethyl)phenyl]acetyl]amino]-4-oxooctanoyl]amino]-9-(diaminomethylideneamino)-4-oxononanoic acid;(3S,6S)-6-[(1-amino-3-methyl-1-oxopentan-2-yl)carbamoyl]-9-(diaminomethylideneamino)-3-[[(2S,3S)-3-methyl-2-[2-oxo-3-[[2-[4-(2-oxo-2-quinolin-6-ylethyl)phenyl]acetyl]amino]pyrrolidin-1-yl]pentanoyl]amino]-4-oxononanoic acid;(3S,6S)-6-[(1-amino-3-methyl-1-oxopentan-2-yl)carbamoyl]-9-(diaminomethylideneamino)-3-[[(2S,3S)-3-methyl-2-[2-oxo-3-[[2-[4-(2-oxo-2-quinoxalin-2-ylethyl)phenyl]acetyl]amino]pyrrolidin-1-yl]pentanoyl]amino]-4-oxononanoic acid

C184H245N35O36 — CID 161312461

IUPAC(3S)-4-[[2-[(1-amino-3-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl]-methylamino]-3-[[(2S,3S)-3-methyl-2-[3-[[2-[4-(2-naphthalen-2-yl-2-oxoethyl)phenyl]acetyl]amino]-2-oxopyrrolidin-1-yl]pentanoyl]amino]-4-oxobutanoic acid;(3S)-6-[(1-amino-3-methyl-1-oxopentan-2-yl)carbamoyl]-3-[[(2S,5S)-2-[(2S)-butan-2-yl]-8-(diaminomethylideneamino)-5-[[2-[4-(2-naphthalen-2-yl-2-oxoethyl)phenyl]acetyl]amino]-4-oxooctanoyl]amino]-9-(diaminomethylideneamino)-4-oxononanoic acid;(3S,6S)-6-[(1-amino-3-methyl-1-oxopentan-2-yl)carbamoyl]-9-(diaminomethylideneamino)-3-[[(2S,3S)-3-methyl-2-[2-oxo-3-[[2-[4-(2-oxo-2-quinolin-6-ylethyl)phenyl]acetyl]amino]pyrrolidin-1-yl]pentanoyl]amino]-4-oxononanoic acid;(3S,6S)-6-[(1-amino-3-methyl-1-oxopentan-2-yl)carbamoyl]-9-(diaminomethylideneamino)-3-[[(2S,3S)-3-methyl-2-[2-oxo-3-[[2-[4-(2-oxo-2-quinoxalin-2-ylethyl)phenyl]acetyl]amino]pyrrolidin-1-yl]pentanoyl]amino]-4-oxononanoic acid
SMILESCCC(C)C(NC(=O)C(CCCN=C(N)N)CC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](CC(=O)[C@H](CCCN=C(N)N)NC(=O)Cc1ccc(CC(=O)c2ccc3ccccc3c2)cc1)[C@@H](C)CC)C(N)=O.CCC(C)C(NC(=O)CN(C)C(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)CC)N1CCC(NC(=O)Cc2ccc(CC(=O)c3ccc4ccccc4c3)cc2)C1=O)C(N)=O.CCC(C)C(NC(=O)[C@@H](CCCN=C(N)N)CC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)CC)N1CCC(NC(=O)Cc2ccc(CC(=O)c3ccc4ncccc4c3)cc2)C1=O)C(N)=O.CCC(C)C(NC(=O)[C@@H](CCCN=C(N)N)CC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)CC)N1CCC(NC(=O)Cc2ccc(CC(=O)c3cnc4ccccc4n3)cc2)C1=O)C(N)=O
InChIInChI=1S/C50H70N10O9.C46H61N9O9.C45H60N10O9.C43H54N6O9/c1-5-29(3)37(48(69)59-39(28-44(65)66)41(62)26-36(13-9-21-56-49(52)53)47(68)60-45(46(51)67)30(4)6-2)27-42(63)38(14-10-22-57-50(54)55)58-43(64)24-32-17-15-31(16-18-32)23-40(61)35-20-19-33-11-7-8-12-34(33)25-35;1-5-26(3)40(42(47)61)54-43(62)32(10-8-19-51-46(48)49)24-37(57)35(25-39(59)60)53-44(63)41(27(4)6-2)55-20-17-34(45(55)64)52-38(58)22-29-13-11-28(12-14-29)21-36(56)31-15-16-33-30(23-31)9-7-18-50-33;1-5-25(3)39(41(46)61)54-42(62)29(10-9-18-49-45(47)48)22-36(57)33(23-38(59)60)53-43(63)40(26(4)6-2)55-19-17-32(44(55)64)52-37(58)21-28-15-13-27(14-16-28)20-35(56)34-24-50-30-11-7-8-12-31(30)51-34;1-6-25(3)38(40(44)55)47-36(52)24-48(5)42(57)33(23-37(53)54)46-41(56)39(26(4)7-2)49-19-18-32(43(49)58)45-35(51)21-28-14-12-27(13-15-28)20-34(50)31-17-16-29-10-8-9-11-30(29)22-31/h7-8,11-12,15-20,25,29-30,36-39,45H,5-6,9-10,13-14,21-24,26-28H2,1-4H3,(H2,51,67)(H,58,64)(H,59,69)(H,60,68)(H,65,66)(H4,52,53,56)(H4,54,55,57);7,9,11-16,18,23,26-27,32,34-35,40-41H,5-6,8,10,17,19-22,24-25H2,1-4H3,(H2,47,61)(H,52,58)(H,53,63)(H,54,62)(H,59,60)(H4,48,49,51);7-8,11-16,24-26,29,32-33,39-40H,5-6,9-10,17-23H2,1-4H3,(H2,46,61)(H,52,58)(H,53,63)(H,54,62)(H,59,60)(H4,47,48,49);8-17,22,25-26,32-33,38-39H,6-7,18-21,23-24H2,1-5H3,(H2,44,55)(H,45,51)(H,46,56)(H,47,52)(H,53,54)/t29-,30?,36?,37-,38-,39-,45?;26?,27-,32-,34?,35-,40?,41-;25?,26-,29-,32?,33-,39?,40-;25?,26-,32?,33-,38?,39-/m0000/s1
InChIKeyVJBLTZDDRXPJLT-PVAWPBDFSA-N
MW3523.19 g/mol
LogP8.22
Rot. Bonds101

About (3S)-4-[[2-[(1-amino-3-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl]-methylamino]-3-[[(2S,3S)-3-methyl-2-[3-[[2-[4-(2-naphthalen-2-yl-2-oxoethyl)phenyl]acetyl]amino]-2-oxopyrrolidin-1-yl]pentanoyl]amino]-4-oxobutanoic acid;(3S)-6-[(1-amino-3-methyl-1-oxopentan-2-yl)carbamoyl]-3-[[(2S,5S)-2-[(2S)-butan-2-yl]-8-(diaminomethylideneamino)-5-[[2-[4-(2-naphthalen-2-yl-2-oxoethyl)phenyl]acetyl]amino]-4-oxooctanoyl]amino]-9-(diaminomethylideneamino)-4-oxononanoic acid;(3S,6S)-6-[(1-amino-3-methyl-1-oxopentan-2-yl)carbamoyl]-9-(diaminomethylideneamino)-3-[[(2S,3S)-3-methyl-2-[2-oxo-3-[[2-[4-(2-oxo-2-quinolin-6-ylethyl)phenyl]acetyl]amino]pyrrolidin-1-yl]pentanoyl]amino]-4-oxononanoic acid;(3S,6S)-6-[(1-amino-3-methyl-1-oxopentan-2-yl)carbamoyl]-9-(diaminomethylideneamino)-3-[[(2S,3S)-3-methyl-2-[2-oxo-3-[[2-[4-(2-oxo-2-quinoxalin-2-ylethyl)phenyl]acetyl]amino]pyrrolidin-1-yl]pentanoyl]amino]-4-oxononanoic acid

(3S)-4-[[2-[(1-amino-3-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl]-methylamino]-3-[[(2S,3S)-3-methyl-2-[3-[[2-[4-(2-naphthalen-2-yl-2-oxoethyl)phenyl]acetyl]amino]-2-oxopyrrolidin-1-yl]pentanoyl]amino]-4-oxobutanoic acid;(3S)-6-[(1-amino-3-methyl-1-oxopentan-2-yl)carbamoyl]-3-[[(2S,5S)-2-[(2S)-butan-2-yl]-8-(diaminomethylideneamino)-5-[[2-[4-(2-naphthalen-2-yl-2-oxoethyl)phenyl]acetyl]amino]-4-oxooctanoyl]amino]-9-(diaminomethylideneamino)-4-oxononanoic acid;(3S,6S)-6-[(1-amino-3-methyl-1-oxopentan-2-yl)carbamoyl]-9-(diaminomethylideneamino)-3-[[(2S,3S)-3-methyl-2-[2-oxo-3-[[2-[4-(2-oxo-2-quinolin-6-ylethyl)phenyl]acetyl]amino]pyrrolidin-1-yl]pentanoyl]amino]-4-oxononanoic acid;(3S,6S)-6-[(1-amino-3-methyl-1-oxopentan-2-yl)carbamoyl]-9-(diaminomethylideneamino)-3-[[(2S,3S)-3-methyl-2-[2-oxo-3-[[2-[4-(2-oxo-2-quinoxalin-2-ylethyl)phenyl]acetyl]amino]pyrrolidin-1-yl]pentanoyl]amino]-4-oxononanoic acid (PubChem CID 161312461) has the molecular formula C184H245N35O36 and a molecular weight of 3523.19 g/mol. Its IUPAC name is (3S)-4-[[2-[(1-amino-3-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl]-methylamino]-3-[[(2S,3S)-3-methyl-2-[3-[[2-[4-(2-naphthalen-2-yl-2-oxoethyl)phenyl]acetyl]amino]-2-oxopyrrolidin-1-yl]pentanoyl]amino]-4-oxobutanoic acid;(3S)-6-[(1-amino-3-methyl-1-oxopentan-2-yl)carbamoyl]-3-[[(2S,5S)-2-[(2S)-butan-2-yl]-8-(diaminomethylideneamino)-5-[[2-[4-(2-naphthalen-2-yl-2-oxoethyl)phenyl]acetyl]amino]-4-oxooctanoyl]amino]-9-(diaminomethylideneamino)-4-oxononanoic acid;(3S,6S)-6-[(1-amino-3-methyl-1-oxopentan-2-yl)carbamoyl]-9-(diaminomethylideneamino)-3-[[(2S,3S)-3-methyl-2-[2-oxo-3-[[2-[4-(2-oxo-2-quinolin-6-ylethyl)phenyl]acetyl]amino]pyrrolidin-1-yl]pentanoyl]amino]-4-oxononanoic acid;(3S,6S)-6-[(1-amino-3-methyl-1-oxopentan-2-yl)carbamoyl]-9-(diaminomethylideneamino)-3-[[(2S,3S)-3-methyl-2-[2-oxo-3-[[2-[4-(2-oxo-2-quinoxalin-2-ylethyl)phenyl]acetyl]amino]pyrrolidin-1-yl]pentanoyl]amino]-4-oxononanoic acid.

Molecular Properties

Compound Name(3S)-4-[[2-[(1-amino-3-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl]-methylamino]-3-[[(2S,3S)-3-methyl-2-[3-[[2-[4-(2-naphthalen-2-yl-2-oxoethyl)phenyl]acetyl]amino]-2-oxopyrrolidin-1-yl]pentanoyl]amino]-4-oxobutanoic acid;(3S)-6-[(1-amino-3-methyl-1-oxopentan-2-yl)carbamoyl]-3-[[(2S,5S)-2-[(2S)-butan-2-yl]-8-(diaminomethylideneamino)-5-[[2-[4-(2-naphthalen-2-yl-2-oxoethyl)phenyl]acetyl]amino]-4-oxooctanoyl]amino]-9-(diaminomethylideneamino)-4-oxononanoic acid;(3S,6S)-6-[(1-amino-3-methyl-1-oxopentan-2-yl)carbamoyl]-9-(diaminomethylideneamino)-3-[[(2S,3S)-3-methyl-2-[2-oxo-3-[[2-[4-(2-oxo-2-quinolin-6-ylethyl)phenyl]acetyl]amino]pyrrolidin-1-yl]pentanoyl]amino]-4-oxononanoic acid;(3S,6S)-6-[(1-amino-3-methyl-1-oxopentan-2-yl)carbamoyl]-9-(diaminomethylideneamino)-3-[[(2S,3S)-3-methyl-2-[2-oxo-3-[[2-[4-(2-oxo-2-quinoxalin-2-ylethyl)phenyl]acetyl]amino]pyrrolidin-1-yl]pentanoyl]amino]-4-oxononanoic acid
PubChem CID161312461
Molecular FormulaC184H245N35O36
Molecular Weight3523.19 g/mol
Exact Mass3520.84
IUPAC Name(3S)-4-[[2-[(1-amino-3-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl]-methylamino]-3-[[(2S,3S)-3-methyl-2-[3-[[2-[4-(2-naphthalen-2-yl-2-oxoethyl)phenyl]acetyl]amino]-2-oxopyrrolidin-1-yl]pentanoyl]amino]-4-oxobutanoic acid;(3S)-6-[(1-amino-3-methyl-1-oxopentan-2-yl)carbamoyl]-3-[[(2S,5S)-2-[(2S)-butan-2-yl]-8-(diaminomethylideneamino)-5-[[2-[4-(2-naphthalen-2-yl-2-oxoethyl)phenyl]acetyl]amino]-4-oxooctanoyl]amino]-9-(diaminomethylideneamino)-4-oxononanoic acid;(3S,6S)-6-[(1-amino-3-methyl-1-oxopentan-2-yl)carbamoyl]-9-(diaminomethylideneamino)-3-[[(2S,3S)-3-methyl-2-[2-oxo-3-[[2-[4-(2-oxo-2-quinolin-6-ylethyl)phenyl]acetyl]amino]pyrrolidin-1-yl]pentanoyl]amino]-4-oxononanoic acid;(3S,6S)-6-[(1-amino-3-methyl-1-oxopentan-2-yl)carbamoyl]-9-(diaminomethylideneamino)-3-[[(2S,3S)-3-methyl-2-[2-oxo-3-[[2-[4-(2-oxo-2-quinoxalin-2-ylethyl)phenyl]acetyl]amino]pyrrolidin-1-yl]pentanoyl]amino]-4-oxononanoic acid
SMILESCCC(C)C(NC(=O)C(CCCN=C(N)N)CC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](CC(=O)[C@H](CCCN=C(N)N)NC(=O)Cc1ccc(CC(=O)c2ccc3ccccc3c2)cc1)[C@@H](C)CC)C(N)=O.CCC(C)C(NC(=O)CN(C)C(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)CC)N1CCC(NC(=O)Cc2ccc(CC(=O)c3ccc4ccccc4c3)cc2)C1=O)C(N)=O.CCC(C)C(NC(=O)[C@@H](CCCN=C(N)N)CC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)CC)N1CCC(NC(=O)Cc2ccc(CC(=O)c3ccc4ncccc4c3)cc2)C1=O)C(N)=O.CCC(C)C(NC(=O)[C@@H](CCCN=C(N)N)CC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)CC)N1CCC(NC(=O)Cc2ccc(CC(=O)c3cnc4ccccc4n3)cc2)C1=O)C(N)=O
InChIInChI=1S/C50H70N10O9.C46H61N9O9.C45H60N10O9.C43H54N6O9/c1-5-29(3)37(48(69)59-39(28-44(65)66)41(62)26-36(13-9-21-56-49(52)53)47(68)60-45(46(51)67)30(4)6-2)27-42(63)38(14-10-22-57-50(54)55)58-43(64)24-32-17-15-31(16-18-32)23-40(61)35-20-19-33-11-7-8-12-34(33)25-35;1-5-26(3)40(42(47)61)54-43(62)32(10-8-19-51-46(48)49)24-37(57)35(25-39(59)60)53-44(63)41(27(4)6-2)55-20-17-34(45(55)64)52-38(58)22-29-13-11-28(12-14-29)21-36(56)31-15-16-33-30(23-31)9-7-18-50-33;1-5-25(3)39(41(46)61)54-42(62)29(10-9-18-49-45(47)48)22-36(57)33(23-38(59)60)53-43(63)40(26(4)6-2)55-19-17-32(44(55)64)52-37(58)21-28-15-13-27(14-16-28)20-35(56)34-24-50-30-11-7-8-12-31(30)51-34;1-6-25(3)38(40(44)55)47-36(52)24-48(5)42(57)33(23-37(53)54)46-41(56)39(26(4)7-2)49-19-18-32(43(49)58)45-35(51)21-28-14-12-27(13-15-28)20-34(50)31-17-16-29-10-8-9-11-30(29)22-31/h7-8,11-12,15-20,25,29-30,36-39,45H,5-6,9-10,13-14,21-24,26-28H2,1-4H3,(H2,51,67)(H,58,64)(H,59,69)(H,60,68)(H,65,66)(H4,52,53,56)(H4,54,55,57);7,9,11-16,18,23,26-27,32,34-35,40-41H,5-6,8,10,17,19-22,24-25H2,1-4H3,(H2,47,61)(H,52,58)(H,53,63)(H,54,62)(H,59,60)(H4,48,49,51);7-8,11-16,24-26,29,32-33,39-40H,5-6,9-10,17-23H2,1-4H3,(H2,46,61)(H,52,58)(H,53,63)(H,54,62)(H,59,60)(H4,47,48,49);8-17,22,25-26,32-33,38-39H,6-7,18-21,23-24H2,1-5H3,(H2,44,55)(H,45,51)(H,46,56)(H,47,52)(H,53,54)/t29-,30?,36?,37-,38-,39-,45?;26?,27-,32-,34?,35-,40?,41-;25?,26-,29-,32?,33-,39?,40-;25?,26-,32?,33-,38?,39-/m0000/s1
InChIKeyVJBLTZDDRXPJLT-PVAWPBDFSA-N
XLogP8.22
TPSA1184.83 Ų
H-Bond Donors28
H-Bond Acceptors39
Rotatable Bonds101
Heavy Atoms255
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003523.19
LogP ≤ 58.22
H-Bond Donors ≤ 528
H-Bond Acceptors ≤ 1039

Analyze (3S)-4-[[2-[(1-amino-3-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl]-methylamino]-3-[[(2S,3S)-3-methyl-2-[3-[[2-[4-(2-naphthalen-2-yl-2-oxoethyl)phenyl]acetyl]amino]-2-oxopyrrolidin-1-yl]pentanoyl]amino]-4-oxobutanoic acid;(3S)-6-[(1-amino-3-methyl-1-oxopentan-2-yl)carbamoyl]-3-[[(2S,5S)-2-[(2S)-butan-2-yl]-8-(diaminomethylideneamino)-5-[[2-[4-(2-naphthalen-2-yl-2-oxoethyl)phenyl]acetyl]amino]-4-oxooctanoyl]amino]-9-(diaminomethylideneamino)-4-oxononanoic acid;(3S,6S)-6-[(1-amino-3-methyl-1-oxopentan-2-yl)carbamoyl]-9-(diaminomethylideneamino)-3-[[(2S,3S)-3-methyl-2-[2-oxo-3-[[2-[4-(2-oxo-2-quinolin-6-ylethyl)phenyl]acetyl]amino]pyrrolidin-1-yl]pentanoyl]amino]-4-oxononanoic acid;(3S,6S)-6-[(1-amino-3-methyl-1-oxopentan-2-yl)carbamoyl]-9-(diaminomethylideneamino)-3-[[(2S,3S)-3-methyl-2-[2-oxo-3-[[2-[4-(2-oxo-2-quinoxalin-2-ylethyl)phenyl]acetyl]amino]pyrrolidin-1-yl]pentanoyl]amino]-4-oxononanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[2-[(1-amino-3-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl]-methylamino]-3-[[(2S,3S)-3-methyl-2-[3-[[2-[4-(2-naphthalen-2-yl-2-oxoethyl)phenyl]acetyl]amino]-2-oxopyrrolidin-1-yl]pentanoyl]amino]-4-oxobutanoic acid;(3S)-6-[(1-amino-3-methyl-1-oxopentan-2-yl)carbamoyl]-3-[[(2S,5S)-2-[(2S)-butan-2-yl]-8-(diaminomethylideneamino)-5-[[2-[4-(2-naphthalen-2-yl-2-oxoethyl)phenyl]acetyl]amino]-4-oxooctanoyl]amino]-9-(diaminomethylideneamino)-4-oxononanoic acid;(3S,6S)-6-[(1-amino-3-methyl-1-oxopentan-2-yl)carbamoyl]-9-(diaminomethylideneamino)-3-[[(2S,3S)-3-methyl-2-[2-oxo-3-[[2-[4-(2-oxo-2-quinolin-6-ylethyl)phenyl]acetyl]amino]pyrrolidin-1-yl]pentanoyl]amino]-4-oxononanoic acid;(3S,6S)-6-[(1-amino-3-methyl-1-oxopentan-2-yl)carbamoyl]-9-(diaminomethylideneamino)-3-[[(2S,3S)-3-methyl-2-[2-oxo-3-[[2-[4-(2-oxo-2-quinoxalin-2-ylethyl)phenyl]acetyl]amino]pyrrolidin-1-yl]pentanoyl]amino]-4-oxononanoic acid?
The IUPAC name of (3S)-4-[[2-[(1-amino-3-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl]-methylamino]-3-[[(2S,3S)-3-methyl-2-[3-[[2-[4-(2-naphthalen-2-yl-2-oxoethyl)phenyl]acetyl]amino]-2-oxopyrrolidin-1-yl]pentanoyl]amino]-4-oxobutanoic acid;(3S)-6-[(1-amino-3-methyl-1-oxopentan-2-yl)carbamoyl]-3-[[(2S,5S)-2-[(2S)-butan-2-yl]-8-(diaminomethylideneamino)-5-[[2-[4-(2-naphthalen-2-yl-2-oxoethyl)phenyl]acetyl]amino]-4-oxooctanoyl]amino]-9-(diaminomethylideneamino)-4-oxononanoic acid;(3S,6S)-6-[(1-amino-3-methyl-1-oxopentan-2-yl)carbamoyl]-9-(diaminomethylideneamino)-3-[[(2S,3S)-3-methyl-2-[2-oxo-3-[[2-[4-(2-oxo-2-quinolin-6-ylethyl)phenyl]acetyl]amino]pyrrolidin-1-yl]pentanoyl]amino]-4-oxononanoic acid;(3S,6S)-6-[(1-amino-3-methyl-1-oxopentan-2-yl)carbamoyl]-9-(diaminomethylideneamino)-3-[[(2S,3S)-3-methyl-2-[2-oxo-3-[[2-[4-(2-oxo-2-quinoxalin-2-ylethyl)phenyl]acetyl]amino]pyrrolidin-1-yl]pentanoyl]amino]-4-oxononanoic acid (CID 161312461) is (3S)-4-[[2-[(1-amino-3-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl]-methylamino]-3-[[(2S,3S)-3-methyl-2-[3-[[2-[4-(2-naphthalen-2-yl-2-oxoethyl)phenyl]acetyl]amino]-2-oxopyrrolidin-1-yl]pentanoyl]amino]-4-oxobutanoic acid;(3S)-6-[(1-amino-3-methyl-1-oxopentan-2-yl)carbamoyl]-3-[[(2S,5S)-2-[(2S)-butan-2-yl]-8-(diaminomethylideneamino)-5-[[2-[4-(2-naphthalen-2-yl-2-oxoethyl)phenyl]acetyl]amino]-4-oxooctanoyl]amino]-9-(diaminomethylideneamino)-4-oxononanoic acid;(3S,6S)-6-[(1-amino-3-methyl-1-oxopentan-2-yl)carbamoyl]-9-(diaminomethylideneamino)-3-[[(2S,3S)-3-methyl-2-[2-oxo-3-[[2-[4-(2-oxo-2-quinolin-6-ylethyl)phenyl]acetyl]amino]pyrrolidin-1-yl]pentanoyl]amino]-4-oxononanoic acid;(3S,6S)-6-[(1-amino-3-methyl-1-oxopentan-2-yl)carbamoyl]-9-(diaminomethylideneamino)-3-[[(2S,3S)-3-methyl-2-[2-oxo-3-[[2-[4-(2-oxo-2-quinoxalin-2-ylethyl)phenyl]acetyl]amino]pyrrolidin-1-yl]pentanoyl]amino]-4-oxononanoic acid.
What is the SMILES notation for (3S)-4-[[2-[(1-amino-3-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl]-methylamino]-3-[[(2S,3S)-3-methyl-2-[3-[[2-[4-(2-naphthalen-2-yl-2-oxoethyl)phenyl]acetyl]amino]-2-oxopyrrolidin-1-yl]pentanoyl]amino]-4-oxobutanoic acid;(3S)-6-[(1-amino-3-methyl-1-oxopentan-2-yl)carbamoyl]-3-[[(2S,5S)-2-[(2S)-butan-2-yl]-8-(diaminomethylideneamino)-5-[[2-[4-(2-naphthalen-2-yl-2-oxoethyl)phenyl]acetyl]amino]-4-oxooctanoyl]amino]-9-(diaminomethylideneamino)-4-oxononanoic acid;(3S,6S)-6-[(1-amino-3-methyl-1-oxopentan-2-yl)carbamoyl]-9-(diaminomethylideneamino)-3-[[(2S,3S)-3-methyl-2-[2-oxo-3-[[2-[4-(2-oxo-2-quinolin-6-ylethyl)phenyl]acetyl]amino]pyrrolidin-1-yl]pentanoyl]amino]-4-oxononanoic acid;(3S,6S)-6-[(1-amino-3-methyl-1-oxopentan-2-yl)carbamoyl]-9-(diaminomethylideneamino)-3-[[(2S,3S)-3-methyl-2-[2-oxo-3-[[2-[4-(2-oxo-2-quinoxalin-2-ylethyl)phenyl]acetyl]amino]pyrrolidin-1-yl]pentanoyl]amino]-4-oxononanoic acid?
The canonical SMILES for (3S)-4-[[2-[(1-amino-3-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl]-methylamino]-3-[[(2S,3S)-3-methyl-2-[3-[[2-[4-(2-naphthalen-2-yl-2-oxoethyl)phenyl]acetyl]amino]-2-oxopyrrolidin-1-yl]pentanoyl]amino]-4-oxobutanoic acid;(3S)-6-[(1-amino-3-methyl-1-oxopentan-2-yl)carbamoyl]-3-[[(2S,5S)-2-[(2S)-butan-2-yl]-8-(diaminomethylideneamino)-5-[[2-[4-(2-naphthalen-2-yl-2-oxoethyl)phenyl]acetyl]amino]-4-oxooctanoyl]amino]-9-(diaminomethylideneamino)-4-oxononanoic acid;(3S,6S)-6-[(1-amino-3-methyl-1-oxopentan-2-yl)carbamoyl]-9-(diaminomethylideneamino)-3-[[(2S,3S)-3-methyl-2-[2-oxo-3-[[2-[4-(2-oxo-2-quinolin-6-ylethyl)phenyl]acetyl]amino]pyrrolidin-1-yl]pentanoyl]amino]-4-oxononanoic acid;(3S,6S)-6-[(1-amino-3-methyl-1-oxopentan-2-yl)carbamoyl]-9-(diaminomethylideneamino)-3-[[(2S,3S)-3-methyl-2-[2-oxo-3-[[2-[4-(2-oxo-2-quinoxalin-2-ylethyl)phenyl]acetyl]amino]pyrrolidin-1-yl]pentanoyl]amino]-4-oxononanoic acid is CCC(C)C(NC(=O)C(CCCN=C(N)N)CC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](CC(=O)[C@H](CCCN=C(N)N)NC(=O)Cc1ccc(CC(=O)c2ccc3ccccc3c2)cc1)[C@@H](C)CC)C(N)=O.CCC(C)C(NC(=O)CN(C)C(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)CC)N1CCC(NC(=O)Cc2ccc(CC(=O)c3ccc4ccccc4c3)cc2)C1=O)C(N)=O.CCC(C)C(NC(=O)[C@@H](CCCN=C(N)N)CC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)CC)N1CCC(NC(=O)Cc2ccc(CC(=O)c3ccc4ncccc4c3)cc2)C1=O)C(N)=O.CCC(C)C(NC(=O)[C@@H](CCCN=C(N)N)CC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)CC)N1CCC(NC(=O)Cc2ccc(CC(=O)c3cnc4ccccc4n3)cc2)C1=O)C(N)=O.
What is the InChIKey of (3S)-4-[[2-[(1-amino-3-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl]-methylamino]-3-[[(2S,3S)-3-methyl-2-[3-[[2-[4-(2-naphthalen-2-yl-2-oxoethyl)phenyl]acetyl]amino]-2-oxopyrrolidin-1-yl]pentanoyl]amino]-4-oxobutanoic acid;(3S)-6-[(1-amino-3-methyl-1-oxopentan-2-yl)carbamoyl]-3-[[(2S,5S)-2-[(2S)-butan-2-yl]-8-(diaminomethylideneamino)-5-[[2-[4-(2-naphthalen-2-yl-2-oxoethyl)phenyl]acetyl]amino]-4-oxooctanoyl]amino]-9-(diaminomethylideneamino)-4-oxononanoic acid;(3S,6S)-6-[(1-amino-3-methyl-1-oxopentan-2-yl)carbamoyl]-9-(diaminomethylideneamino)-3-[[(2S,3S)-3-methyl-2-[2-oxo-3-[[2-[4-(2-oxo-2-quinolin-6-ylethyl)phenyl]acetyl]amino]pyrrolidin-1-yl]pentanoyl]amino]-4-oxononanoic acid;(3S,6S)-6-[(1-amino-3-methyl-1-oxopentan-2-yl)carbamoyl]-9-(diaminomethylideneamino)-3-[[(2S,3S)-3-methyl-2-[2-oxo-3-[[2-[4-(2-oxo-2-quinoxalin-2-ylethyl)phenyl]acetyl]amino]pyrrolidin-1-yl]pentanoyl]amino]-4-oxononanoic acid?
The InChIKey is VJBLTZDDRXPJLT-PVAWPBDFSA-N. The full InChI is InChI=1S/C50H70N10O9.C46H61N9O9.C45H60N10O9.C43H54N6O9/c1-5-29(3)37(48(69)59-39(28-44(65)66)41(62)26-36(13-9-21-56-49(52)53)47(68)60-45(46(51)67)30(4)6-2)27-42(63)38(14-10-22-57-50(54)55)58-43(64)24-32-17-15-31(16-18-32)23-40(61)35-20-19-33-11-7-8-12-34(33)25-35;1-5-26(3)40(42(47)61)54-43(62)32(10-8-19-51-46(48)49)24-37(57)35(25-39(59)60)53-44(63)41(27(4)6-2)55-20-17-34(45(55)64)52-38(58)22-29-13-11-28(12-14-29)21-36(56)31-15-16-33-30(23-31)9-7-18-50-33;1-5-25(3)39(41(46)61)54-42(62)29(10-9-18-49-45(47)48)22-36(57)33(23-38(59)60)53-43(63)40(26(4)6-2)55-19-17-32(44(55)64)52-37(58)21-28-15-13-27(14-16-28)20-35(56)34-24-50-30-11-7-8-12-31(30)51-34;1-6-25(3)38(40(44)55)47-36(52)24-48(5)42(57)33(23-37(53)54)46-41(56)39(26(4)7-2)49-19-18-32(43(49)58)45-35(51)21-28-14-12-27(13-15-28)20-34(50)31-17-16-29-10-8-9-11-30(29)22-31/h7-8,11-12,15-20,25,29-30,36-39,45H,5-6,9-10,13-14,21-24,26-28H2,1-4H3,(H2,51,67)(H,58,64)(H,59,69)(H,60,68)(H,65,66)(H4,52,53,56)(H4,54,55,57);7,9,11-16,18,23,26-27,32,34-35,40-41H,5-6,8,10,17,19-22,24-25H2,1-4H3,(H2,47,61)(H,52,58)(H,53,63)(H,54,62)(H,59,60)(H4,48,49,51);7-8,11-16,24-26,29,32-33,39-40H,5-6,9-10,17-23H2,1-4H3,(H2,46,61)(H,52,58)(H,53,63)(H,54,62)(H,59,60)(H4,47,48,49);8-17,22,25-26,32-33,38-39H,6-7,18-21,23-24H2,1-5H3,(H2,44,55)(H,45,51)(H,46,56)(H,47,52)(H,53,54)/t29-,30?,36?,37-,38-,39-,45?;26?,27-,32-,34?,35-,40?,41-;25?,26-,29-,32?,33-,39?,40-;25?,26-,32?,33-,38?,39-/m0000/s1.
What are the key properties of (3S)-4-[[2-[(1-amino-3-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl]-methylamino]-3-[[(2S,3S)-3-methyl-2-[3-[[2-[4-(2-naphthalen-2-yl-2-oxoethyl)phenyl]acetyl]amino]-2-oxopyrrolidin-1-yl]pentanoyl]amino]-4-oxobutanoic acid;(3S)-6-[(1-amino-3-methyl-1-oxopentan-2-yl)carbamoyl]-3-[[(2S,5S)-2-[(2S)-butan-2-yl]-8-(diaminomethylideneamino)-5-[[2-[4-(2-naphthalen-2-yl-2-oxoethyl)phenyl]acetyl]amino]-4-oxooctanoyl]amino]-9-(diaminomethylideneamino)-4-oxononanoic acid;(3S,6S)-6-[(1-amino-3-methyl-1-oxopentan-2-yl)carbamoyl]-9-(diaminomethylideneamino)-3-[[(2S,3S)-3-methyl-2-[2-oxo-3-[[2-[4-(2-oxo-2-quinolin-6-ylethyl)phenyl]acetyl]amino]pyrrolidin-1-yl]pentanoyl]amino]-4-oxononanoic acid;(3S,6S)-6-[(1-amino-3-methyl-1-oxopentan-2-yl)carbamoyl]-9-(diaminomethylideneamino)-3-[[(2S,3S)-3-methyl-2-[2-oxo-3-[[2-[4-(2-oxo-2-quinoxalin-2-ylethyl)phenyl]acetyl]amino]pyrrolidin-1-yl]pentanoyl]amino]-4-oxononanoic acid?
(3S)-4-[[2-[(1-amino-3-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl]-methylamino]-3-[[(2S,3S)-3-methyl-2-[3-[[2-[4-(2-naphthalen-2-yl-2-oxoethyl)phenyl]acetyl]amino]-2-oxopyrrolidin-1-yl]pentanoyl]amino]-4-oxobutanoic acid;(3S)-6-[(1-amino-3-methyl-1-oxopentan-2-yl)carbamoyl]-3-[[(2S,5S)-2-[(2S)-butan-2-yl]-8-(diaminomethylideneamino)-5-[[2-[4-(2-naphthalen-2-yl-2-oxoethyl)phenyl]acetyl]amino]-4-oxooctanoyl]amino]-9-(diaminomethylideneamino)-4-oxononanoic acid;(3S,6S)-6-[(1-amino-3-methyl-1-oxopentan-2-yl)carbamoyl]-9-(diaminomethylideneamino)-3-[[(2S,3S)-3-methyl-2-[2-oxo-3-[[2-[4-(2-oxo-2-quinolin-6-ylethyl)phenyl]acetyl]amino]pyrrolidin-1-yl]pentanoyl]amino]-4-oxononanoic acid;(3S,6S)-6-[(1-amino-3-methyl-1-oxopentan-2-yl)carbamoyl]-9-(diaminomethylideneamino)-3-[[(2S,3S)-3-methyl-2-[2-oxo-3-[[2-[4-(2-oxo-2-quinoxalin-2-ylethyl)phenyl]acetyl]amino]pyrrolidin-1-yl]pentanoyl]amino]-4-oxononanoic acid has a molecular weight of 3523.19 g/mol, XLogP of 8.22, 101 rotatable bonds, 28 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[[2-[(1-amino-3-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl]-methylamino]-3-[[(2S,3S)-3-methyl-2-[3-[[2-[4-(2-naphthalen-2-yl-2-oxoethyl)phenyl]acetyl]amino]-2-oxopyrrolidin-1-yl]pentanoyl]amino]-4-oxobutanoic acid;(3S)-6-[(1-amino-3-methyl-1-oxopentan-2-yl)carbamoyl]-3-[[(2S,5S)-2-[(2S)-butan-2-yl]-8-(diaminomethylideneamino)-5-[[2-[4-(2-naphthalen-2-yl-2-oxoethyl)phenyl]acetyl]amino]-4-oxooctanoyl]amino]-9-(diaminomethylideneamino)-4-oxononanoic acid;(3S,6S)-6-[(1-amino-3-methyl-1-oxopentan-2-yl)carbamoyl]-9-(diaminomethylideneamino)-3-[[(2S,3S)-3-methyl-2-[2-oxo-3-[[2-[4-(2-oxo-2-quinolin-6-ylethyl)phenyl]acetyl]amino]pyrrolidin-1-yl]pentanoyl]amino]-4-oxononanoic acid;(3S,6S)-6-[(1-amino-3-methyl-1-oxopentan-2-yl)carbamoyl]-9-(diaminomethylideneamino)-3-[[(2S,3S)-3-methyl-2-[2-oxo-3-[[2-[4-(2-oxo-2-quinoxalin-2-ylethyl)phenyl]acetyl]amino]pyrrolidin-1-yl]pentanoyl]amino]-4-oxononanoic acid is sourced from PubChem (CID 161312461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).