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

C63H86N14O19S2 — CID 176590142

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

(2S,3R)-2-[[(3S,6R,9R,12S,15R,18S)-9-(4-aminobutyl)-6-[(1R)-1-hydroxyethyl]-15-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-5,8,11,14,17-pentaoxo-18-[[(2S)-3-phenyl-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]-1,2-dithia-4,7,10,13,16-pentazacyclooctadecane-3-carbonyl]amino]-3-hydroxybutanoic acid (PubChem CID 176590142) has the molecular formula C63H86N14O19S2 and a molecular weight of 1407.59 g/mol. Its IUPAC name is (2S,3R)-2-[[(3S,6R,9R,12S,15R,18S)-9-(4-aminobutyl)-6-[(1R)-1-hydroxyethyl]-15-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-5,8,11,14,17-pentaoxo-18-[[(2S)-3-phenyl-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]-1,2-dithia-4,7,10,13,16-pentazacyclooctadecane-3-carbonyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

• Compound Name: (2S,3R)-2-[[(3S,6R,9R,12S,15R,18S)-9-(4-aminobutyl)-6-[(1R)-1-hydroxyethyl]-15-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-5,8,11,14,17-pentaoxo-18-[[(2S)-3-phenyl-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]-1,2-dithia-4,7,10,13,16-pentazacyclooctadecane-3-carbonyl]amino]-3-hydroxybutanoic acid
• PubChem CID: 176590142
• Molecular Formula: C63H86N14O19S2
• Molecular Weight: 1407.59 g/mol
• Exact Mass: 1406.56
• IUPAC Name: (2S,3R)-2-[[(3S,6R,9R,12S,15R,18S)-9-(4-aminobutyl)-6-[(1R)-1-hydroxyethyl]-15-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-5,8,11,14,17-pentaoxo-18-[[(2S)-3-phenyl-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]-1,2-dithia-4,7,10,13,16-pentazacyclooctadecane-3-carbonyl]amino]-3-hydroxybutanoic acid
• SMILES: C[C@@H](O)[C@H](NC(=O)[C@H]1NC(=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)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)SS1)C(=O)O
• InChI: InChI=1S/C63H86N14O19S2/c1-36(78)52-58(92)73-62(60(94)71-53(37(2)79)63(95)96)98-97-61(72-57(91)45(28-38-10-4-3-5-11-38)66-48(81)32-74-20-22-75(33-49(82)83)24-26-77(35-51(86)87)27-25-76(23-21-74)34-50(84)85)59(93)69-46(29-39-15-17-41(80)18-16-39)55(89)68-47(30-40-31-65-43-13-7-6-12-42(40)43)56(90)67-44(54(88)70-52)14-8-9-19-64/h3-7,10-13,15-18,31,36-37,44-47,52-53,61-62,65,78-80H,8-9,14,19-30,32-35,64H2,1-2H3,(H,66,81)(H,67,90)(H,68,89)(H,69,93)(H,70,88)(H,71,94)(H,72,91)(H,73,92)(H,82,83)(H,84,85)(H,86,87)(H,95,96)/t36-,37-,44-,45+,46-,47+,52-,53+,61+,62+/m1/s1
• InChIKey: SEYUOOKXKGBSJW-UJBOSRNESA-N
• XLogP: -3.46
• TPSA: 497.46 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 22
• Rotatable Bonds: 26
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1407.59
LogP ≤ 5	-3.46
H-Bond Donors ≤ 5	17
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)-2-[[(3S,6R,9R,12S,15R,18S)-9-(4-aminobutyl)-6-[(1R)-1-hydroxyethyl]-15-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-5,8,11,14,17-pentaoxo-18-[[(2S)-3-phenyl-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]-1,2-dithia-4,7,10,13,16-pentazacyclooctadecane-3-carbonyl]amino]-3-hydroxybutanoic acid?

The IUPAC name of (2S,3R)-2-[[(3S,6R,9R,12S,15R,18S)-9-(4-aminobutyl)-6-[(1R)-1-hydroxyethyl]-15-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-5,8,11,14,17-pentaoxo-18-[[(2S)-3-phenyl-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]-1,2-dithia-4,7,10,13,16-pentazacyclooctadecane-3-carbonyl]amino]-3-hydroxybutanoic acid (CID 176590142) is (2S,3R)-2-[[(3S,6R,9R,12S,15R,18S)-9-(4-aminobutyl)-6-[(1R)-1-hydroxyethyl]-15-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-5,8,11,14,17-pentaoxo-18-[[(2S)-3-phenyl-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]-1,2-dithia-4,7,10,13,16-pentazacyclooctadecane-3-carbonyl]amino]-3-hydroxybutanoic acid.

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

The canonical SMILES for (2S,3R)-2-[[(3S,6R,9R,12S,15R,18S)-9-(4-aminobutyl)-6-[(1R)-1-hydroxyethyl]-15-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-5,8,11,14,17-pentaoxo-18-[[(2S)-3-phenyl-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]-1,2-dithia-4,7,10,13,16-pentazacyclooctadecane-3-carbonyl]amino]-3-hydroxybutanoic acid is C[C@@H](O)[C@H](NC(=O)[C@H]1NC(=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)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)SS1)C(=O)O.

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

The InChIKey is SEYUOOKXKGBSJW-UJBOSRNESA-N. The full InChI is InChI=1S/C63H86N14O19S2/c1-36(78)52-58(92)73-62(60(94)71-53(37(2)79)63(95)96)98-97-61(72-57(91)45(28-38-10-4-3-5-11-38)66-48(81)32-74-20-22-75(33-49(82)83)24-26-77(35-51(86)87)27-25-76(23-21-74)34-50(84)85)59(93)69-46(29-39-15-17-41(80)18-16-39)55(89)68-47(30-40-31-65-43-13-7-6-12-42(40)43)56(90)67-44(54(88)70-52)14-8-9-19-64/h3-7,10-13,15-18,31,36-37,44-47,52-53,61-62,65,78-80H,8-9,14,19-30,32-35,64H2,1-2H3,(H,66,81)(H,67,90)(H,68,89)(H,69,93)(H,70,88)(H,71,94)(H,72,91)(H,73,92)(H,82,83)(H,84,85)(H,86,87)(H,95,96)/t36-,37-,44-,45+,46-,47+,52-,53+,61+,62+/m1/s1.

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

(2S,3R)-2-[[(3S,6R,9R,12S,15R,18S)-9-(4-aminobutyl)-6-[(1R)-1-hydroxyethyl]-15-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-5,8,11,14,17-pentaoxo-18-[[(2S)-3-phenyl-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]-1,2-dithia-4,7,10,13,16-pentazacyclooctadecane-3-carbonyl]amino]-3-hydroxybutanoic acid has a molecular weight of 1407.59 g/mol, XLogP of -3.46, 26 rotatable bonds, 17 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-2-[[(3S,6R,9R,12S,15R,18S)-9-(4-aminobutyl)-6-[(1R)-1-hydroxyethyl]-15-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-5,8,11,14,17-pentaoxo-18-[[(2S)-3-phenyl-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]-1,2-dithia-4,7,10,13,16-pentazacyclooctadecane-3-carbonyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 176590142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).