5-[[1-[[(6S)-7-amino-6-[[2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2R)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(4-phenylbutanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-7-oxoheptyl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxo-4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]pentanoic acid

C78H110N20O20 — CID 134493021

About 5-[[1-[[(6S)-7-amino-6-[[2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2R)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(4-phenylbutanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-7-oxoheptyl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxo-4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]pentanoic acid

5-[[1-[[(6S)-7-amino-6-[[2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2R)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(4-phenylbutanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-7-oxoheptyl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxo-4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]pentanoic acid (PubChem CID 134493021) has the molecular formula C78H110N20O20 and a molecular weight of 1647.86 g/mol. Its IUPAC name is 5-[[1-[[(6S)-7-amino-6-[[2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2R)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(4-phenylbutanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-7-oxoheptyl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxo-4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]pentanoic acid.

Molecular Properties

• Compound Name: 5-[[1-[[(6S)-7-amino-6-[[2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2R)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(4-phenylbutanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-7-oxoheptyl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxo-4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]pentanoic acid
• PubChem CID: 134493021
• Molecular Formula: C78H110N20O20
• Molecular Weight: 1647.86 g/mol
• Exact Mass: 1646.82
• IUPAC Name: 5-[[1-[[(6S)-7-amino-6-[[2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2R)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(4-phenylbutanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-7-oxoheptyl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxo-4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]pentanoic acid
• SMILES: [H]/N=C(\N)NCCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CCCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCCNC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)CNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(N)=O
• InChI: InChI=1S/C78H110N20O20/c79-71(112)57(21-8-3-11-28-83-73(114)59(25-27-67(104)105)91-72(113)52(24-26-66(102)103)41-86-65(101)45-95-30-32-96(46-68(106)107)34-36-98(48-70(110)111)37-35-97(33-31-95)47-69(108)109)89-64(100)44-87-74(115)61(39-53-42-85-56-20-10-9-19-55(53)56)94-75(116)58(22-13-29-84-78(80)81)92-76(117)60(38-51-16-6-2-7-17-51)93-77(118)62(40-54-43-82-49-88-54)90-63(99)23-12-18-50-14-4-1-5-15-50/h1-2,4-7,9-10,14-17,19-20,42-43,49,52,57-62,85H,3,8,11-13,18,21-41,44-48H2,(H2,79,112)(H,82,88)(H,83,114)(H,86,101)(H,87,115)(H,89,100)(H,90,99)(H,91,113)(H,92,117)(H,93,118)(H,94,116)(H,102,103)(H,104,105)(H,106,107)(H,108,109)(H,110,111)(H4,80,81,84)/t52?,57-,58-,59?,60+,61-,62-/m0/s1
• InChIKey: REZCFQNHZJVOKQ-AGOLKCDJSA-N
• XLogP: -2.67
• TPSA: 610.82 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 21
• Rotatable Bonds: 51
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1647.86
LogP ≤ 5	-2.67
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[1-[[(6S)-7-amino-6-[[2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2R)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(4-phenylbutanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-7-oxoheptyl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxo-4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]pentanoic acid?

The IUPAC name of 5-[[1-[[(6S)-7-amino-6-[[2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2R)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(4-phenylbutanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-7-oxoheptyl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxo-4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]pentanoic acid (CID 134493021) is 5-[[1-[[(6S)-7-amino-6-[[2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2R)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(4-phenylbutanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-7-oxoheptyl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxo-4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]pentanoic acid.

What is the SMILES notation for 5-[[1-[[(6S)-7-amino-6-[[2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2R)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(4-phenylbutanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-7-oxoheptyl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxo-4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]pentanoic acid?

The canonical SMILES for 5-[[1-[[(6S)-7-amino-6-[[2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2R)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(4-phenylbutanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-7-oxoheptyl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxo-4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]pentanoic acid is [H]/N=C(\N)NCCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CCCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCCNC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)CNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(N)=O.

What is the InChIKey of 5-[[1-[[(6S)-7-amino-6-[[2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2R)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(4-phenylbutanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-7-oxoheptyl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxo-4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]pentanoic acid?

The InChIKey is REZCFQNHZJVOKQ-AGOLKCDJSA-N. The full InChI is InChI=1S/C78H110N20O20/c79-71(112)57(21-8-3-11-28-83-73(114)59(25-27-67(104)105)91-72(113)52(24-26-66(102)103)41-86-65(101)45-95-30-32-96(46-68(106)107)34-36-98(48-70(110)111)37-35-97(33-31-95)47-69(108)109)89-64(100)44-87-74(115)61(39-53-42-85-56-20-10-9-19-55(53)56)94-75(116)58(22-13-29-84-78(80)81)92-76(117)60(38-51-16-6-2-7-17-51)93-77(118)62(40-54-43-82-49-88-54)90-63(99)23-12-18-50-14-4-1-5-15-50/h1-2,4-7,9-10,14-17,19-20,42-43,49,52,57-62,85H,3,8,11-13,18,21-41,44-48H2,(H2,79,112)(H,82,88)(H,83,114)(H,86,101)(H,87,115)(H,89,100)(H,90,99)(H,91,113)(H,92,117)(H,93,118)(H,94,116)(H,102,103)(H,104,105)(H,106,107)(H,108,109)(H,110,111)(H4,80,81,84)/t52?,57-,58-,59?,60+,61-,62-/m0/s1.

What are the key properties of 5-[[1-[[(6S)-7-amino-6-[[2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2R)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(4-phenylbutanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-7-oxoheptyl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxo-4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]pentanoic acid?

5-[[1-[[(6S)-7-amino-6-[[2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2R)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(4-phenylbutanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-7-oxoheptyl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxo-4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]pentanoic acid has a molecular weight of 1647.86 g/mol, XLogP of -2.67, 51 rotatable bonds, 20 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1-[[(6S)-7-amino-6-[[2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2R)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(4-phenylbutanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-7-oxoheptyl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxo-4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]pentanoic acid is sourced from PubChem (CID 134493021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).