2-[[2-[[2-[[4-[[1,7-bis(carboxymethyl)-10-ethyl-4-(1-hydroxy-3-oxopropan-2-yl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]benzoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-6-(2,5-dioxopyrrol-1-yl)hexanoic acid

C46H62N8O13 — CID 175622133

About 2-[[2-[[2-[[4-[[1,7-bis(carboxymethyl)-10-ethyl-4-(1-hydroxy-3-oxopropan-2-yl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]benzoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-6-(2,5-dioxopyrrol-1-yl)hexanoic acid

2-[[2-[[2-[[4-[[1,7-bis(carboxymethyl)-10-ethyl-4-(1-hydroxy-3-oxopropan-2-yl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]benzoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-6-(2,5-dioxopyrrol-1-yl)hexanoic acid (PubChem CID 175622133) has the molecular formula C46H62N8O13 and a molecular weight of 935.04 g/mol. Its IUPAC name is 2-[[2-[[2-[[4-[[1,7-bis(carboxymethyl)-10-ethyl-4-(1-hydroxy-3-oxopropan-2-yl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]benzoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-6-(2,5-dioxopyrrol-1-yl)hexanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[[4-[[1,7-bis(carboxymethyl)-10-ethyl-4-(1-hydroxy-3-oxopropan-2-yl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]benzoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-6-(2,5-dioxopyrrol-1-yl)hexanoic acid
• PubChem CID: 175622133
• Molecular Formula: C46H62N8O13
• Molecular Weight: 935.04 g/mol
• Exact Mass: 934.44
• IUPAC Name: 2-[[2-[[2-[[4-[[1,7-bis(carboxymethyl)-10-ethyl-4-(1-hydroxy-3-oxopropan-2-yl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]benzoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-6-(2,5-dioxopyrrol-1-yl)hexanoic acid
• SMILES: CCN1CCN(CC(=O)O)CCN(C(C=O)CO)CC(Cc2ccc(C(=O)NC(Cc3ccccc3)C(=O)NCC(=O)NC(CCCCN3C(=O)C=CC3=O)C(=O)O)cc2)N(CC(=O)O)CC1
• InChI: InChI=1S/C46H62N8O13/c1-2-50-18-19-51(28-42(60)61)21-23-52(36(30-55)31-56)27-35(53(22-20-50)29-43(62)63)24-33-11-13-34(14-12-33)44(64)49-38(25-32-8-4-3-5-9-32)45(65)47-26-39(57)48-37(46(66)67)10-6-7-17-54-40(58)15-16-41(54)59/h3-5,8-9,11-16,30,35-38,56H,2,6-7,10,17-29,31H2,1H3,(H,47,65)(H,48,57)(H,49,64)(H,60,61)(H,62,63)(H,66,67)
• InChIKey: SPNJWEONNVGZFJ-UHFFFAOYSA-N
• XLogP: -1.31
• TPSA: 286.84 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 24
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	935.04
LogP ≤ 5	-1.31
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[[4-[[1,7-bis(carboxymethyl)-10-ethyl-4-(1-hydroxy-3-oxopropan-2-yl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]benzoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-6-(2,5-dioxopyrrol-1-yl)hexanoic acid?

The IUPAC name of 2-[[2-[[2-[[4-[[1,7-bis(carboxymethyl)-10-ethyl-4-(1-hydroxy-3-oxopropan-2-yl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]benzoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-6-(2,5-dioxopyrrol-1-yl)hexanoic acid (CID 175622133) is 2-[[2-[[2-[[4-[[1,7-bis(carboxymethyl)-10-ethyl-4-(1-hydroxy-3-oxopropan-2-yl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]benzoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-6-(2,5-dioxopyrrol-1-yl)hexanoic acid.

What is the SMILES notation for 2-[[2-[[2-[[4-[[1,7-bis(carboxymethyl)-10-ethyl-4-(1-hydroxy-3-oxopropan-2-yl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]benzoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-6-(2,5-dioxopyrrol-1-yl)hexanoic acid?

The canonical SMILES for 2-[[2-[[2-[[4-[[1,7-bis(carboxymethyl)-10-ethyl-4-(1-hydroxy-3-oxopropan-2-yl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]benzoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-6-(2,5-dioxopyrrol-1-yl)hexanoic acid is CCN1CCN(CC(=O)O)CCN(C(C=O)CO)CC(Cc2ccc(C(=O)NC(Cc3ccccc3)C(=O)NCC(=O)NC(CCCCN3C(=O)C=CC3=O)C(=O)O)cc2)N(CC(=O)O)CC1.

What is the InChIKey of 2-[[2-[[2-[[4-[[1,7-bis(carboxymethyl)-10-ethyl-4-(1-hydroxy-3-oxopropan-2-yl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]benzoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-6-(2,5-dioxopyrrol-1-yl)hexanoic acid?

The InChIKey is SPNJWEONNVGZFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H62N8O13/c1-2-50-18-19-51(28-42(60)61)21-23-52(36(30-55)31-56)27-35(53(22-20-50)29-43(62)63)24-33-11-13-34(14-12-33)44(64)49-38(25-32-8-4-3-5-9-32)45(65)47-26-39(57)48-37(46(66)67)10-6-7-17-54-40(58)15-16-41(54)59/h3-5,8-9,11-16,30,35-38,56H,2,6-7,10,17-29,31H2,1H3,(H,47,65)(H,48,57)(H,49,64)(H,60,61)(H,62,63)(H,66,67).

What are the key properties of 2-[[2-[[2-[[4-[[1,7-bis(carboxymethyl)-10-ethyl-4-(1-hydroxy-3-oxopropan-2-yl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]benzoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-6-(2,5-dioxopyrrol-1-yl)hexanoic acid?

2-[[2-[[2-[[4-[[1,7-bis(carboxymethyl)-10-ethyl-4-(1-hydroxy-3-oxopropan-2-yl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]benzoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-6-(2,5-dioxopyrrol-1-yl)hexanoic acid has a molecular weight of 935.04 g/mol, XLogP of -1.31, 24 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[[4-[[1,7-bis(carboxymethyl)-10-ethyl-4-(1-hydroxy-3-oxopropan-2-yl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]benzoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-6-(2,5-dioxopyrrol-1-yl)hexanoic acid is sourced from PubChem (CID 175622133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).