(2S,3R)-2-[[(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-19-[[(2R)-2-benzylbutanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid;2-[12-[3-(diaminomethylideneamino)propyl]-6-[(4-hydroxyphenyl)methyl]-9-[4-(methylamino)butyl]-2,5,8,11,14-pentaoxo-1,4,7,10-tetrazacyclopentadec-3-yl]acetic acid

C81H112N16O20S2 — CID 160801182

About (2S,3R)-2-[[(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-19-[[(2R)-2-benzylbutanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid;2-[12-[3-(diaminomethylideneamino)propyl]-6-[(4-hydroxyphenyl)methyl]-9-[4-(methylamino)butyl]-2,5,8,11,14-pentaoxo-1,4,7,10-tetrazacyclopentadec-3-yl]acetic acid

(2S,3R)-2-[[(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-19-[[(2R)-2-benzylbutanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid;2-[12-[3-(diaminomethylideneamino)propyl]-6-[(4-hydroxyphenyl)methyl]-9-[4-(methylamino)butyl]-2,5,8,11,14-pentaoxo-1,4,7,10-tetrazacyclopentadec-3-yl]acetic acid (PubChem CID 160801182) has the molecular formula C81H112N16O20S2 and a molecular weight of 1694.01 g/mol. Its IUPAC name is (2S,3R)-2-[[(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-19-[[(2R)-2-benzylbutanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid;2-[12-[3-(diaminomethylideneamino)propyl]-6-[(4-hydroxyphenyl)methyl]-9-[4-(methylamino)butyl]-2,5,8,11,14-pentaoxo-1,4,7,10-tetrazacyclopentadec-3-yl]acetic acid.

Molecular Properties

• Compound Name: (2S,3R)-2-[[(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-19-[[(2R)-2-benzylbutanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid;2-[12-[3-(diaminomethylideneamino)propyl]-6-[(4-hydroxyphenyl)methyl]-9-[4-(methylamino)butyl]-2,5,8,11,14-pentaoxo-1,4,7,10-tetrazacyclopentadec-3-yl]acetic acid
• PubChem CID: 160801182
• Molecular Formula: C81H112N16O20S2
• Molecular Weight: 1694.01 g/mol
• Exact Mass: 1692.77
• IUPAC Name: (2S,3R)-2-[[(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-19-[[(2R)-2-benzylbutanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid;2-[12-[3-(diaminomethylideneamino)propyl]-6-[(4-hydroxyphenyl)methyl]-9-[4-(methylamino)butyl]-2,5,8,11,14-pentaoxo-1,4,7,10-tetrazacyclopentadec-3-yl]acetic acid
• SMILES: CC[C@H](Cc1ccccc1)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)CC1=O.CNCCCCC1NC(=O)C(CCCN=C(N)N)CC(=O)CNC(=O)C(CC(=O)O)NC(=O)C(Cc2ccc(O)cc2)NC1=O
• InChI: InChI=1S/C52H68N8O12S2.C29H44N8O8/c1-4-33(22-31-12-6-5-7-13-31)46(65)57-41-27-73-74-28-42(50(69)60-45(30(3)62)52(71)72)58-51(70)44(29(2)61)59-48(67)39(16-10-11-21-53)55-49(68)40(24-35-26-54-38-15-9-8-14-37(35)38)56-47(66)34(25-43(41)64)23-32-17-19-36(63)20-18-32;1-32-11-3-2-6-21-27(44)36-22(13-17-7-9-19(38)10-8-17)28(45)37-23(15-24(40)41)26(43)34-16-20(39)14-18(25(42)35-21)5-4-12-33-29(30)31/h5-9,12-15,17-20,26,29-30,33-34,39-42,44-45,54,61-63H,4,10-11,16,21-25,27-28,53H2,1-3H3,(H,55,68)(H,56,66)(H,57,65)(H,58,70)(H,59,67)(H,60,69)(H,71,72);7-10,18,21-23,32,38H,2-6,11-16H2,1H3,(H,34,43)(H,35,42)(H,36,44)(H,37,45)(H,40,41)(H4,30,31,33)/t29-,30-,33-,34-,39+,40-,41+,42+,44+,45+;/m1./s1
• InChIKey: SDBYVIBJRAKDOL-OANQRUNOSA-N
• XLogP: -0.21
• TPSA: 598.90 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 23
• Rotatable Bonds: 31
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1694.01
LogP ≤ 5	-0.21
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[[(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-19-[[(2R)-2-benzylbutanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid;2-[12-[3-(diaminomethylideneamino)propyl]-6-[(4-hydroxyphenyl)methyl]-9-[4-(methylamino)butyl]-2,5,8,11,14-pentaoxo-1,4,7,10-tetrazacyclopentadec-3-yl]acetic acid?

The IUPAC name of (2S,3R)-2-[[(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-19-[[(2R)-2-benzylbutanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid;2-[12-[3-(diaminomethylideneamino)propyl]-6-[(4-hydroxyphenyl)methyl]-9-[4-(methylamino)butyl]-2,5,8,11,14-pentaoxo-1,4,7,10-tetrazacyclopentadec-3-yl]acetic acid (CID 160801182) is (2S,3R)-2-[[(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-19-[[(2R)-2-benzylbutanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid;2-[12-[3-(diaminomethylideneamino)propyl]-6-[(4-hydroxyphenyl)methyl]-9-[4-(methylamino)butyl]-2,5,8,11,14-pentaoxo-1,4,7,10-tetrazacyclopentadec-3-yl]acetic acid.

What is the SMILES notation for (2S,3R)-2-[[(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-19-[[(2R)-2-benzylbutanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid;2-[12-[3-(diaminomethylideneamino)propyl]-6-[(4-hydroxyphenyl)methyl]-9-[4-(methylamino)butyl]-2,5,8,11,14-pentaoxo-1,4,7,10-tetrazacyclopentadec-3-yl]acetic acid?

The canonical SMILES for (2S,3R)-2-[[(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-19-[[(2R)-2-benzylbutanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid;2-[12-[3-(diaminomethylideneamino)propyl]-6-[(4-hydroxyphenyl)methyl]-9-[4-(methylamino)butyl]-2,5,8,11,14-pentaoxo-1,4,7,10-tetrazacyclopentadec-3-yl]acetic acid is CC[C@H](Cc1ccccc1)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)CC1=O.CNCCCCC1NC(=O)C(CCCN=C(N)N)CC(=O)CNC(=O)C(CC(=O)O)NC(=O)C(Cc2ccc(O)cc2)NC1=O.

What is the InChIKey of (2S,3R)-2-[[(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-19-[[(2R)-2-benzylbutanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid;2-[12-[3-(diaminomethylideneamino)propyl]-6-[(4-hydroxyphenyl)methyl]-9-[4-(methylamino)butyl]-2,5,8,11,14-pentaoxo-1,4,7,10-tetrazacyclopentadec-3-yl]acetic acid?

The InChIKey is SDBYVIBJRAKDOL-OANQRUNOSA-N. The full InChI is InChI=1S/C52H68N8O12S2.C29H44N8O8/c1-4-33(22-31-12-6-5-7-13-31)46(65)57-41-27-73-74-28-42(50(69)60-45(30(3)62)52(71)72)58-51(70)44(29(2)61)59-48(67)39(16-10-11-21-53)55-49(68)40(24-35-26-54-38-15-9-8-14-37(35)38)56-47(66)34(25-43(41)64)23-32-17-19-36(63)20-18-32;1-32-11-3-2-6-21-27(44)36-22(13-17-7-9-19(38)10-8-17)28(45)37-23(15-24(40)41)26(43)34-16-20(39)14-18(25(42)35-21)5-4-12-33-29(30)31/h5-9,12-15,17-20,26,29-30,33-34,39-42,44-45,54,61-63H,4,10-11,16,21-25,27-28,53H2,1-3H3,(H,55,68)(H,56,66)(H,57,65)(H,58,70)(H,59,67)(H,60,69)(H,71,72);7-10,18,21-23,32,38H,2-6,11-16H2,1H3,(H,34,43)(H,35,42)(H,36,44)(H,37,45)(H,40,41)(H4,30,31,33)/t29-,30-,33-,34-,39+,40-,41+,42+,44+,45+;/m1./s1.

What are the key properties of (2S,3R)-2-[[(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-19-[[(2R)-2-benzylbutanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid;2-[12-[3-(diaminomethylideneamino)propyl]-6-[(4-hydroxyphenyl)methyl]-9-[4-(methylamino)butyl]-2,5,8,11,14-pentaoxo-1,4,7,10-tetrazacyclopentadec-3-yl]acetic acid?

(2S,3R)-2-[[(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-19-[[(2R)-2-benzylbutanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid;2-[12-[3-(diaminomethylideneamino)propyl]-6-[(4-hydroxyphenyl)methyl]-9-[4-(methylamino)butyl]-2,5,8,11,14-pentaoxo-1,4,7,10-tetrazacyclopentadec-3-yl]acetic acid has a molecular weight of 1694.01 g/mol, XLogP of -0.21, 31 rotatable bonds, 21 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-2-[[(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-19-[[(2R)-2-benzylbutanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid;2-[12-[3-(diaminomethylideneamino)propyl]-6-[(4-hydroxyphenyl)methyl]-9-[4-(methylamino)butyl]-2,5,8,11,14-pentaoxo-1,4,7,10-tetrazacyclopentadec-3-yl]acetic acid is sourced from PubChem (CID 160801182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).