ethane;(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

C70H100N12O19S2 — CID 165018646

About ethane;(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

ethane;(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 165018646) has the molecular formula C70H100N12O19S2 and a molecular weight of 1477.77 g/mol. Its IUPAC name is ethane;(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: ethane;(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: 165018646
• Molecular Formula: C70H100N12O19S2
• Molecular Weight: 1477.77 g/mol
• Exact Mass: 1476.67
• IUPAC Name: ethane;(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: CC.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.C2H6/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;1-2/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);1-2H3/t41-,42-,47-,50+,51-,52-,53+,54+,60+,61+;/m1./s1
• InChIKey: KUWZNOFLSHUNDH-QCLGHJHDSA-N
• XLogP: -0.69
• TPSA: 455.65 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 22
• Rotatable Bonds: 27
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1477.77
LogP ≤ 5	-0.69
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 ethane;(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 ethane;(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 165018646) is ethane;(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 ethane;(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 ethane;(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 CC.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 ethane;(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 KUWZNOFLSHUNDH-QCLGHJHDSA-N. The full InChI is InChI=1S/C68H94N12O19S2.C2H6/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;1-2/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);1-2H3/t41-,42-,47-,50+,51-,52-,53+,54+,60+,61+;/m1./s1.

What are the key properties of ethane;(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?

ethane;(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 1477.77 g/mol, XLogP of -0.69, 27 rotatable bonds, 15 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;(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 165018646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).