(2S)-2-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-19-[[(2R)-2-[[2-[(Z)-1-[4-[carboxy-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methyl]phenyl]ethylideneamino]oxyacetyl]amino]-3-phenylpropanoyl]amino]-7-(1-hydroxyethyl)-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid

C75H99N15O22S2 — CID 59270371

About (2S)-2-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-19-[[(2R)-2-[[2-[(Z)-1-[4-[carboxy-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methyl]phenyl]ethylideneamino]oxyacetyl]amino]-3-phenylpropanoyl]amino]-7-(1-hydroxyethyl)-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid

(2S)-2-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-19-[[(2R)-2-[[2-[(Z)-1-[4-[carboxy-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methyl]phenyl]ethylideneamino]oxyacetyl]amino]-3-phenylpropanoyl]amino]-7-(1-hydroxyethyl)-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid (PubChem CID 59270371) has the molecular formula C75H99N15O22S2 and a molecular weight of 1626.83 g/mol. Its IUPAC name is (2S)-2-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-19-[[(2R)-2-[[2-[(Z)-1-[4-[carboxy-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methyl]phenyl]ethylideneamino]oxyacetyl]amino]-3-phenylpropanoyl]amino]-7-(1-hydroxyethyl)-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-19-[[(2R)-2-[[2-[(Z)-1-[4-[carboxy-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methyl]phenyl]ethylideneamino]oxyacetyl]amino]-3-phenylpropanoyl]amino]-7-(1-hydroxyethyl)-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid
• PubChem CID: 59270371
• Molecular Formula: C75H99N15O22S2
• Molecular Weight: 1626.83 g/mol
• Exact Mass: 1625.65
• IUPAC Name: (2S)-2-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-19-[[(2R)-2-[[2-[(Z)-1-[4-[carboxy-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methyl]phenyl]ethylideneamino]oxyacetyl]amino]-3-phenylpropanoyl]amino]-7-(1-hydroxyethyl)-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid
• SMILES: C/C(=N/OCC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@H](C(=O)O)C(C)O)NC(=O)[C@H](C(C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O)c1ccc(C(C(=O)O)N2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)cc1
• InChI: InChI=1S/C75H99N15O22S2/c1-43(48-18-20-49(21-19-48)66(75(110)111)90-31-29-88(38-62(97)98)27-25-87(37-61(95)96)26-28-89(30-32-90)39-63(99)100)86-112-40-60(94)78-55(33-46-11-5-4-6-12-46)68(102)82-58-41-113-114-42-59(72(106)85-65(45(3)92)74(108)109)83-73(107)64(44(2)91)84-67(101)54(15-9-10-24-76)79-70(104)57(35-50-36-77-53-14-8-7-13-52(50)53)81-69(103)56(80-71(58)105)34-47-16-22-51(93)23-17-47/h4-8,11-14,16-23,36,44-45,54-59,64-66,77,91-93H,9-10,15,24-35,37-42,76H2,1-3H3,(H,78,94)(H,79,104)(H,80,105)(H,81,103)(H,82,102)(H,83,107)(H,84,101)(H,85,106)(H,95,96)(H,97,98)(H,99,100)(H,108,109)(H,110,111)/b86-43-/t44?,45?,54-,55+,56-,57+,58-,59-,64-,65-,66?/m0/s1
• InChIKey: LXWJBUZOWINHDM-KTUFJJARSA-N
• XLogP: -1.81
• TPSA: 556.35 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 25
• Rotatable Bonds: 31
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1626.83
LogP ≤ 5	-1.81
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	25

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-19-[[(2R)-2-[[2-[(Z)-1-[4-[carboxy-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methyl]phenyl]ethylideneamino]oxyacetyl]amino]-3-phenylpropanoyl]amino]-7-(1-hydroxyethyl)-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid?

The IUPAC name of (2S)-2-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-19-[[(2R)-2-[[2-[(Z)-1-[4-[carboxy-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methyl]phenyl]ethylideneamino]oxyacetyl]amino]-3-phenylpropanoyl]amino]-7-(1-hydroxyethyl)-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid (CID 59270371) is (2S)-2-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-19-[[(2R)-2-[[2-[(Z)-1-[4-[carboxy-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methyl]phenyl]ethylideneamino]oxyacetyl]amino]-3-phenylpropanoyl]amino]-7-(1-hydroxyethyl)-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid.

What is the SMILES notation for (2S)-2-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-19-[[(2R)-2-[[2-[(Z)-1-[4-[carboxy-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methyl]phenyl]ethylideneamino]oxyacetyl]amino]-3-phenylpropanoyl]amino]-7-(1-hydroxyethyl)-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid?

The canonical SMILES for (2S)-2-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-19-[[(2R)-2-[[2-[(Z)-1-[4-[carboxy-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methyl]phenyl]ethylideneamino]oxyacetyl]amino]-3-phenylpropanoyl]amino]-7-(1-hydroxyethyl)-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid is C/C(=N/OCC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@H](C(=O)O)C(C)O)NC(=O)[C@H](C(C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O)c1ccc(C(C(=O)O)N2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)cc1.

What is the InChIKey of (2S)-2-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-19-[[(2R)-2-[[2-[(Z)-1-[4-[carboxy-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methyl]phenyl]ethylideneamino]oxyacetyl]amino]-3-phenylpropanoyl]amino]-7-(1-hydroxyethyl)-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid?

The InChIKey is LXWJBUZOWINHDM-KTUFJJARSA-N. The full InChI is InChI=1S/C75H99N15O22S2/c1-43(48-18-20-49(21-19-48)66(75(110)111)90-31-29-88(38-62(97)98)27-25-87(37-61(95)96)26-28-89(30-32-90)39-63(99)100)86-112-40-60(94)78-55(33-46-11-5-4-6-12-46)68(102)82-58-41-113-114-42-59(72(106)85-65(45(3)92)74(108)109)83-73(107)64(44(2)91)84-67(101)54(15-9-10-24-76)79-70(104)57(35-50-36-77-53-14-8-7-13-52(50)53)81-69(103)56(80-71(58)105)34-47-16-22-51(93)23-17-47/h4-8,11-14,16-23,36,44-45,54-59,64-66,77,91-93H,9-10,15,24-35,37-42,76H2,1-3H3,(H,78,94)(H,79,104)(H,80,105)(H,81,103)(H,82,102)(H,83,107)(H,84,101)(H,85,106)(H,95,96)(H,97,98)(H,99,100)(H,108,109)(H,110,111)/b86-43-/t44?,45?,54-,55+,56-,57+,58-,59-,64-,65-,66?/m0/s1.

What are the key properties of (2S)-2-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-19-[[(2R)-2-[[2-[(Z)-1-[4-[carboxy-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methyl]phenyl]ethylideneamino]oxyacetyl]amino]-3-phenylpropanoyl]amino]-7-(1-hydroxyethyl)-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid?

(2S)-2-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-19-[[(2R)-2-[[2-[(Z)-1-[4-[carboxy-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methyl]phenyl]ethylideneamino]oxyacetyl]amino]-3-phenylpropanoyl]amino]-7-(1-hydroxyethyl)-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid has a molecular weight of 1626.83 g/mol, XLogP of -1.81, 31 rotatable bonds, 18 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-19-[[(2R)-2-[[2-[(Z)-1-[4-[carboxy-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methyl]phenyl]ethylideneamino]oxyacetyl]amino]-3-phenylpropanoyl]amino]-7-(1-hydroxyethyl)-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 59270371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).