6-[[8-[[(5S)-5-carboxy-5-[[(1S)-1-carboxy-4-[1-[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-1-[(2R)-2-(pyridine-4-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoyl]oxyethoxy]-4-oxobutyl]carbamoylamino]pentyl]amino]-8-oxooctanoyl]amino]-2-[[(2R)-2-[[(2R)-2-[[(4S)-4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-3-(4-hydroxy-3-methylphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid

C89H130N16O30 — CID 167150999

About 6-[[8-[[(5S)-5-carboxy-5-[[(1S)-1-carboxy-4-[1-[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-1-[(2R)-2-(pyridine-4-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoyl]oxyethoxy]-4-oxobutyl]carbamoylamino]pentyl]amino]-8-oxooctanoyl]amino]-2-[[(2R)-2-[[(2R)-2-[[(4S)-4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-3-(4-hydroxy-3-methylphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid

6-[[8-[[(5S)-5-carboxy-5-[[(1S)-1-carboxy-4-[1-[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-1-[(2R)-2-(pyridine-4-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoyl]oxyethoxy]-4-oxobutyl]carbamoylamino]pentyl]amino]-8-oxooctanoyl]amino]-2-[[(2R)-2-[[(2R)-2-[[(4S)-4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-3-(4-hydroxy-3-methylphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid (PubChem CID 167150999) has the molecular formula C89H130N16O30 and a molecular weight of 1904.10 g/mol. Its IUPAC name is 6-[[8-[[(5S)-5-carboxy-5-[[(1S)-1-carboxy-4-[1-[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-1-[(2R)-2-(pyridine-4-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoyl]oxyethoxy]-4-oxobutyl]carbamoylamino]pentyl]amino]-8-oxooctanoyl]amino]-2-[[(2R)-2-[[(2R)-2-[[(4S)-4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-3-(4-hydroxy-3-methylphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-[[8-[[(5S)-5-carboxy-5-[[(1S)-1-carboxy-4-[1-[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-1-[(2R)-2-(pyridine-4-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoyl]oxyethoxy]-4-oxobutyl]carbamoylamino]pentyl]amino]-8-oxooctanoyl]amino]-2-[[(2R)-2-[[(2R)-2-[[(4S)-4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-3-(4-hydroxy-3-methylphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
• PubChem CID: 167150999
• Molecular Formula: C89H130N16O30
• Molecular Weight: 1904.10 g/mol
• Exact Mass: 1902.91
• IUPAC Name: 6-[[8-[[(5S)-5-carboxy-5-[[(1S)-1-carboxy-4-[1-[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-1-[(2R)-2-(pyridine-4-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoyl]oxyethoxy]-4-oxobutyl]carbamoylamino]pentyl]amino]-8-oxooctanoyl]amino]-2-[[(2R)-2-[[(2R)-2-[[(4S)-4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-3-(4-hydroxy-3-methylphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
• SMILES: Cc1cc(C[C@@H](NC(=O)CC[C@@H](C(=O)O)N2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)C(=O)N[C@H](Cc2ccccc2)C(=O)NC(CCCCNC(=O)CCCCCCC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)OC(C)OC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](C)NC(=O)c2ccncc2)C(=O)O)C(=O)O)C(=O)O)ccc1O
• InChI: InChI=1S/C89H130N16O30/c1-54(2)46-66(97-81(121)67(53-106)98-82(122)68-22-17-37-105(68)83(123)56(4)93-78(118)60-31-35-90-36-32-60)88(132)135-57(5)134-77(117)30-26-63(86(128)129)100-89(133)99-62(85(126)127)21-14-16-34-92-72(109)24-12-7-6-11-23-71(108)91-33-15-13-20-61(84(124)125)95-80(120)65(48-58-18-9-8-10-19-58)96-79(119)64(49-59-25-28-70(107)55(3)47-59)94-73(110)29-27-69(87(130)131)104-44-42-102(51-75(113)114)40-38-101(50-74(111)112)39-41-103(43-45-104)52-76(115)116/h8-10,18-19,25,28,31-32,35-36,47,54,56-57,61-69,106-107H,6-7,11-17,20-24,26-27,29-30,33-34,37-46,48-53H2,1-5H3,(H,91,108)(H,92,109)(H,93,118)(H,94,110)(H,95,120)(H,96,119)(H,97,121)(H,98,122)(H,111,112)(H,113,114)(H,115,116)(H,124,125)(H,126,127)(H,128,129)(H,130,131)(H2,99,100,133)/t56-,57?,61?,62+,63+,64-,65-,66+,67+,68+,69+/m1/s1
• InChIKey: IFSXDUWRIVXDDC-DYMVPUSMSA-N
• XLogP: -0.72
• TPSA: 674.25 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 28
• Rotatable Bonds: 58
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1904.10
LogP ≤ 5	-0.72
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[8-[[(5S)-5-carboxy-5-[[(1S)-1-carboxy-4-[1-[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-1-[(2R)-2-(pyridine-4-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoyl]oxyethoxy]-4-oxobutyl]carbamoylamino]pentyl]amino]-8-oxooctanoyl]amino]-2-[[(2R)-2-[[(2R)-2-[[(4S)-4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-3-(4-hydroxy-3-methylphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid?

The IUPAC name of 6-[[8-[[(5S)-5-carboxy-5-[[(1S)-1-carboxy-4-[1-[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-1-[(2R)-2-(pyridine-4-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoyl]oxyethoxy]-4-oxobutyl]carbamoylamino]pentyl]amino]-8-oxooctanoyl]amino]-2-[[(2R)-2-[[(2R)-2-[[(4S)-4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-3-(4-hydroxy-3-methylphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid (CID 167150999) is 6-[[8-[[(5S)-5-carboxy-5-[[(1S)-1-carboxy-4-[1-[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-1-[(2R)-2-(pyridine-4-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoyl]oxyethoxy]-4-oxobutyl]carbamoylamino]pentyl]amino]-8-oxooctanoyl]amino]-2-[[(2R)-2-[[(2R)-2-[[(4S)-4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-3-(4-hydroxy-3-methylphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid.

What is the SMILES notation for 6-[[8-[[(5S)-5-carboxy-5-[[(1S)-1-carboxy-4-[1-[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-1-[(2R)-2-(pyridine-4-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoyl]oxyethoxy]-4-oxobutyl]carbamoylamino]pentyl]amino]-8-oxooctanoyl]amino]-2-[[(2R)-2-[[(2R)-2-[[(4S)-4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-3-(4-hydroxy-3-methylphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid?

The canonical SMILES for 6-[[8-[[(5S)-5-carboxy-5-[[(1S)-1-carboxy-4-[1-[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-1-[(2R)-2-(pyridine-4-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoyl]oxyethoxy]-4-oxobutyl]carbamoylamino]pentyl]amino]-8-oxooctanoyl]amino]-2-[[(2R)-2-[[(2R)-2-[[(4S)-4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-3-(4-hydroxy-3-methylphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid is Cc1cc(C[C@@H](NC(=O)CC[C@@H](C(=O)O)N2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)C(=O)N[C@H](Cc2ccccc2)C(=O)NC(CCCCNC(=O)CCCCCCC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)OC(C)OC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](C)NC(=O)c2ccncc2)C(=O)O)C(=O)O)C(=O)O)ccc1O.

What is the InChIKey of 6-[[8-[[(5S)-5-carboxy-5-[[(1S)-1-carboxy-4-[1-[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-1-[(2R)-2-(pyridine-4-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoyl]oxyethoxy]-4-oxobutyl]carbamoylamino]pentyl]amino]-8-oxooctanoyl]amino]-2-[[(2R)-2-[[(2R)-2-[[(4S)-4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-3-(4-hydroxy-3-methylphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid?

The InChIKey is IFSXDUWRIVXDDC-DYMVPUSMSA-N. The full InChI is InChI=1S/C89H130N16O30/c1-54(2)46-66(97-81(121)67(53-106)98-82(122)68-22-17-37-105(68)83(123)56(4)93-78(118)60-31-35-90-36-32-60)88(132)135-57(5)134-77(117)30-26-63(86(128)129)100-89(133)99-62(85(126)127)21-14-16-34-92-72(109)24-12-7-6-11-23-71(108)91-33-15-13-20-61(84(124)125)95-80(120)65(48-58-18-9-8-10-19-58)96-79(119)64(49-59-25-28-70(107)55(3)47-59)94-73(110)29-27-69(87(130)131)104-44-42-102(51-75(113)114)40-38-101(50-74(111)112)39-41-103(43-45-104)52-76(115)116/h8-10,18-19,25,28,31-32,35-36,47,54,56-57,61-69,106-107H,6-7,11-17,20-24,26-27,29-30,33-34,37-46,48-53H2,1-5H3,(H,91,108)(H,92,109)(H,93,118)(H,94,110)(H,95,120)(H,96,119)(H,97,121)(H,98,122)(H,111,112)(H,113,114)(H,115,116)(H,124,125)(H,126,127)(H,128,129)(H,130,131)(H2,99,100,133)/t56-,57?,61?,62+,63+,64-,65-,66+,67+,68+,69+/m1/s1.

What are the key properties of 6-[[8-[[(5S)-5-carboxy-5-[[(1S)-1-carboxy-4-[1-[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-1-[(2R)-2-(pyridine-4-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoyl]oxyethoxy]-4-oxobutyl]carbamoylamino]pentyl]amino]-8-oxooctanoyl]amino]-2-[[(2R)-2-[[(2R)-2-[[(4S)-4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-3-(4-hydroxy-3-methylphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid?

6-[[8-[[(5S)-5-carboxy-5-[[(1S)-1-carboxy-4-[1-[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-1-[(2R)-2-(pyridine-4-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoyl]oxyethoxy]-4-oxobutyl]carbamoylamino]pentyl]amino]-8-oxooctanoyl]amino]-2-[[(2R)-2-[[(2R)-2-[[(4S)-4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-3-(4-hydroxy-3-methylphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid has a molecular weight of 1904.10 g/mol, XLogP of -0.72, 58 rotatable bonds, 19 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[8-[[(5S)-5-carboxy-5-[[(1S)-1-carboxy-4-[1-[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-1-[(2R)-2-(pyridine-4-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoyl]oxyethoxy]-4-oxobutyl]carbamoylamino]pentyl]amino]-8-oxooctanoyl]amino]-2-[[(2R)-2-[[(2R)-2-[[(4S)-4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-3-(4-hydroxy-3-methylphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid is sourced from PubChem (CID 167150999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).