(2S,3R)-3-hydroxy-2-[[(4R,7S,10S,13R,16R,19R)-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-10-[4-(methylamino)butyl]-6,9,12,15,18-pentaoxo-19-[[(2R)-3-phenyl-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carbonyl]amino]butanoic acid

C68H94N12O19S2 — CID 165018647

About (2S,3R)-3-hydroxy-2-[[(4R,7S,10S,13R,16R,19R)-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-10-[4-(methylamino)butyl]-6,9,12,15,18-pentaoxo-19-[[(2R)-3-phenyl-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carbonyl]amino]butanoic acid

(2S,3R)-3-hydroxy-2-[[(4R,7S,10S,13R,16R,19R)-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-10-[4-(methylamino)butyl]-6,9,12,15,18-pentaoxo-19-[[(2R)-3-phenyl-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carbonyl]amino]butanoic acid (PubChem CID 165018647) has the molecular formula C68H94N12O19S2 and a molecular weight of 1447.70 g/mol. Its IUPAC name is (2S,3R)-3-hydroxy-2-[[(4R,7S,10S,13R,16R,19R)-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-10-[4-(methylamino)butyl]-6,9,12,15,18-pentaoxo-19-[[(2R)-3-phenyl-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carbonyl]amino]butanoic acid.

Molecular Properties

• Compound Name: (2S,3R)-3-hydroxy-2-[[(4R,7S,10S,13R,16R,19R)-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-10-[4-(methylamino)butyl]-6,9,12,15,18-pentaoxo-19-[[(2R)-3-phenyl-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carbonyl]amino]butanoic acid
• PubChem CID: 165018647
• Molecular Formula: C68H94N12O19S2
• Molecular Weight: 1447.70 g/mol
• Exact Mass: 1446.62
• IUPAC Name: (2S,3R)-3-hydroxy-2-[[(4R,7S,10S,13R,16R,19R)-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-10-[4-(methylamino)butyl]-6,9,12,15,18-pentaoxo-19-[[(2R)-3-phenyl-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carbonyl]amino]butanoic acid
• SMILES: CNCCCC[C@@H]1NC(=O)[C@@H](CC2=CCc3ccccc32)NC(=O)[C@H](Cc2ccc(O)cc2)CC(=O)[C@@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)CSSC[C@@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC1=O
• InChI: InChI=1S/C68H94N12O19S2/c1-41(81)60-67(97)74-54(66(96)76-61(42(2)82)68(98)99)40-101-100-39-53(73-64(94)51(32-43-11-5-4-6-12-43)70-56(85)35-77-23-25-78(36-57(86)87)27-29-80(38-59(90)91)30-28-79(26-24-77)37-58(88)89)55(84)34-47(31-44-16-20-48(83)21-17-44)62(92)72-52(33-46-19-18-45-13-7-8-14-49(45)46)65(95)71-50(63(93)75-60)15-9-10-22-69-3/h4-8,11-14,16-17,19-21,41-42,47,50-54,60-61,69,81-83H,9-10,15,18,22-40H2,1-3H3,(H,70,85)(H,71,95)(H,72,92)(H,73,94)(H,74,97)(H,75,93)(H,76,96)(H,86,87)(H,88,89)(H,90,91)(H,98,99)/t41-,42-,47-,50+,51-,52-,53+,54+,60+,61+/m1/s1
• InChIKey: WJVYKPQPCFLSLY-SDLOZCCNSA-N
• XLogP: -1.72
• TPSA: 455.65 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 22
• Rotatable Bonds: 27
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1447.70
LogP ≤ 5	-1.72
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-hydroxy-2-[[(4R,7S,10S,13R,16R,19R)-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-10-[4-(methylamino)butyl]-6,9,12,15,18-pentaoxo-19-[[(2R)-3-phenyl-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carbonyl]amino]butanoic acid?

The IUPAC name of (2S,3R)-3-hydroxy-2-[[(4R,7S,10S,13R,16R,19R)-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-10-[4-(methylamino)butyl]-6,9,12,15,18-pentaoxo-19-[[(2R)-3-phenyl-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carbonyl]amino]butanoic acid (CID 165018647) is (2S,3R)-3-hydroxy-2-[[(4R,7S,10S,13R,16R,19R)-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-10-[4-(methylamino)butyl]-6,9,12,15,18-pentaoxo-19-[[(2R)-3-phenyl-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carbonyl]amino]butanoic acid.

What is the SMILES notation for (2S,3R)-3-hydroxy-2-[[(4R,7S,10S,13R,16R,19R)-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-10-[4-(methylamino)butyl]-6,9,12,15,18-pentaoxo-19-[[(2R)-3-phenyl-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carbonyl]amino]butanoic acid?

The canonical SMILES for (2S,3R)-3-hydroxy-2-[[(4R,7S,10S,13R,16R,19R)-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-10-[4-(methylamino)butyl]-6,9,12,15,18-pentaoxo-19-[[(2R)-3-phenyl-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carbonyl]amino]butanoic acid is CNCCCC[C@@H]1NC(=O)[C@@H](CC2=CCc3ccccc32)NC(=O)[C@H](Cc2ccc(O)cc2)CC(=O)[C@@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)CSSC[C@@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC1=O.

What is the InChIKey of (2S,3R)-3-hydroxy-2-[[(4R,7S,10S,13R,16R,19R)-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-10-[4-(methylamino)butyl]-6,9,12,15,18-pentaoxo-19-[[(2R)-3-phenyl-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carbonyl]amino]butanoic acid?

The InChIKey is WJVYKPQPCFLSLY-SDLOZCCNSA-N. The full InChI is InChI=1S/C68H94N12O19S2/c1-41(81)60-67(97)74-54(66(96)76-61(42(2)82)68(98)99)40-101-100-39-53(73-64(94)51(32-43-11-5-4-6-12-43)70-56(85)35-77-23-25-78(36-57(86)87)27-29-80(38-59(90)91)30-28-79(26-24-77)37-58(88)89)55(84)34-47(31-44-16-20-48(83)21-17-44)62(92)72-52(33-46-19-18-45-13-7-8-14-49(45)46)65(95)71-50(63(93)75-60)15-9-10-22-69-3/h4-8,11-14,16-17,19-21,41-42,47,50-54,60-61,69,81-83H,9-10,15,18,22-40H2,1-3H3,(H,70,85)(H,71,95)(H,72,92)(H,73,94)(H,74,97)(H,75,93)(H,76,96)(H,86,87)(H,88,89)(H,90,91)(H,98,99)/t41-,42-,47-,50+,51-,52-,53+,54+,60+,61+/m1/s1.

What are the key properties of (2S,3R)-3-hydroxy-2-[[(4R,7S,10S,13R,16R,19R)-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-10-[4-(methylamino)butyl]-6,9,12,15,18-pentaoxo-19-[[(2R)-3-phenyl-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carbonyl]amino]butanoic acid?

(2S,3R)-3-hydroxy-2-[[(4R,7S,10S,13R,16R,19R)-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-10-[4-(methylamino)butyl]-6,9,12,15,18-pentaoxo-19-[[(2R)-3-phenyl-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carbonyl]amino]butanoic acid has a molecular weight of 1447.70 g/mol, XLogP of -1.72, 27 rotatable bonds, 15 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-3-hydroxy-2-[[(4R,7S,10S,13R,16R,19R)-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-10-[4-(methylamino)butyl]-6,9,12,15,18-pentaoxo-19-[[(2R)-3-phenyl-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carbonyl]amino]butanoic acid is sourced from PubChem (CID 165018647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).