(2S)-6-(2,5-dioxopyrrol-1-yl)-2-[[(2R)-2-(naphthalen-2-ylmethyl)-4-oxo-5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]hexanoic acid

C42H55N7O13 — CID 164992433

About (2S)-6-(2,5-dioxopyrrol-1-yl)-2-[[(2R)-2-(naphthalen-2-ylmethyl)-4-oxo-5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]hexanoic acid

(2S)-6-(2,5-dioxopyrrol-1-yl)-2-[[(2R)-2-(naphthalen-2-ylmethyl)-4-oxo-5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]hexanoic acid (PubChem CID 164992433) has the molecular formula C42H55N7O13 and a molecular weight of 865.94 g/mol. Its IUPAC name is (2S)-6-(2,5-dioxopyrrol-1-yl)-2-[[(2R)-2-(naphthalen-2-ylmethyl)-4-oxo-5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-6-(2,5-dioxopyrrol-1-yl)-2-[[(2R)-2-(naphthalen-2-ylmethyl)-4-oxo-5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]hexanoic acid
• PubChem CID: 164992433
• Molecular Formula: C42H55N7O13
• Molecular Weight: 865.94 g/mol
• Exact Mass: 865.39
• IUPAC Name: (2S)-6-(2,5-dioxopyrrol-1-yl)-2-[[(2R)-2-(naphthalen-2-ylmethyl)-4-oxo-5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]hexanoic acid
• SMILES: O=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)NCC(=O)CC(Cc2ccc3ccccc3c2)C(=O)N[C@@H](CCCCN2C(=O)C=CC2=O)C(=O)O)CCN(CC(=O)O)CC1
• InChI: InChI=1S/C42H55N7O13/c50-33(24-43-35(51)25-45-13-15-46(26-38(54)55)17-19-48(28-40(58)59)20-18-47(16-14-45)27-39(56)57)23-32(22-29-8-9-30-5-1-2-6-31(30)21-29)41(60)44-34(42(61)62)7-3-4-12-49-36(52)10-11-37(49)53/h1-2,5-6,8-11,21,32,34H,3-4,7,12-20,22-28H2,(H,43,51)(H,44,60)(H,54,55)(H,56,57)(H,58,59)(H,61,62)/t32?,34-/m0/s1
• InChIKey: PHPHFWSBLPZCJX-DDKACPBQSA-N
• XLogP: -0.79
• TPSA: 274.81 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 22
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	865.94
LogP ≤ 5	-0.79
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-6-(2,5-dioxopyrrol-1-yl)-2-[[(2R)-2-(naphthalen-2-ylmethyl)-4-oxo-5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]hexanoic acid?

The IUPAC name of (2S)-6-(2,5-dioxopyrrol-1-yl)-2-[[(2R)-2-(naphthalen-2-ylmethyl)-4-oxo-5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]hexanoic acid (CID 164992433) is (2S)-6-(2,5-dioxopyrrol-1-yl)-2-[[(2R)-2-(naphthalen-2-ylmethyl)-4-oxo-5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]hexanoic acid.

What is the SMILES notation for (2S)-6-(2,5-dioxopyrrol-1-yl)-2-[[(2R)-2-(naphthalen-2-ylmethyl)-4-oxo-5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]hexanoic acid?

The canonical SMILES for (2S)-6-(2,5-dioxopyrrol-1-yl)-2-[[(2R)-2-(naphthalen-2-ylmethyl)-4-oxo-5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]hexanoic acid is O=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)NCC(=O)CC(Cc2ccc3ccccc3c2)C(=O)N[C@@H](CCCCN2C(=O)C=CC2=O)C(=O)O)CCN(CC(=O)O)CC1.

What is the InChIKey of (2S)-6-(2,5-dioxopyrrol-1-yl)-2-[[(2R)-2-(naphthalen-2-ylmethyl)-4-oxo-5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]hexanoic acid?

The InChIKey is PHPHFWSBLPZCJX-DDKACPBQSA-N. The full InChI is InChI=1S/C42H55N7O13/c50-33(24-43-35(51)25-45-13-15-46(26-38(54)55)17-19-48(28-40(58)59)20-18-47(16-14-45)27-39(56)57)23-32(22-29-8-9-30-5-1-2-6-31(30)21-29)41(60)44-34(42(61)62)7-3-4-12-49-36(52)10-11-37(49)53/h1-2,5-6,8-11,21,32,34H,3-4,7,12-20,22-28H2,(H,43,51)(H,44,60)(H,54,55)(H,56,57)(H,58,59)(H,61,62)/t32?,34-/m0/s1.

What are the key properties of (2S)-6-(2,5-dioxopyrrol-1-yl)-2-[[(2R)-2-(naphthalen-2-ylmethyl)-4-oxo-5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]hexanoic acid?

(2S)-6-(2,5-dioxopyrrol-1-yl)-2-[[(2R)-2-(naphthalen-2-ylmethyl)-4-oxo-5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]hexanoic acid has a molecular weight of 865.94 g/mol, XLogP of -0.79, 22 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-(2,5-dioxopyrrol-1-yl)-2-[[(2R)-2-(naphthalen-2-ylmethyl)-4-oxo-5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]hexanoic acid is sourced from PubChem (CID 164992433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).