[3-[4-[4-[[1,4-bis(carboxymethyl)-10-(formyloxymethyl)-7-methyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]-4-oxobutanoyl]oxy-2-[[2-[methyl-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]amino]acetyl]amino]propanoyl]oxidanium

C42H64N9O14S+ — CID 20645900

About [3-[4-[4-[[1,4-bis(carboxymethyl)-10-(formyloxymethyl)-7-methyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]-4-oxobutanoyl]oxy-2-[[2-[methyl-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]amino]acetyl]amino]propanoyl]oxidanium

[3-[4-[4-[[1,4-bis(carboxymethyl)-10-(formyloxymethyl)-7-methyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]-4-oxobutanoyl]oxy-2-[[2-[methyl-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]amino]acetyl]amino]propanoyl]oxidanium (PubChem CID 20645900) has the molecular formula C42H64N9O14S+ and a molecular weight of 951.09 g/mol. Its IUPAC name is [3-[4-[4-[[1,4-bis(carboxymethyl)-10-(formyloxymethyl)-7-methyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]-4-oxobutanoyl]oxy-2-[[2-[methyl-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]amino]acetyl]amino]propanoyl]oxidanium.

Molecular Properties

• Compound Name: [3-[4-[4-[[1,4-bis(carboxymethyl)-10-(formyloxymethyl)-7-methyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]-4-oxobutanoyl]oxy-2-[[2-[methyl-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]amino]acetyl]amino]propanoyl]oxidanium
• PubChem CID: 20645900
• Molecular Formula: C42H64N9O14S+
• Molecular Weight: 951.09 g/mol
• Exact Mass: 950.43
• IUPAC Name: [3-[4-[4-[[1,4-bis(carboxymethyl)-10-(formyloxymethyl)-7-methyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]-4-oxobutanoyl]oxy-2-[[2-[methyl-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]amino]acetyl]amino]propanoyl]oxidanium
• SMILES: CN1CCN(COC=O)CCN(CC(=O)O)C(Cc2ccc(NC(=O)CCC(=O)OCC(NC(=O)CN(C)C(=O)CCCCC3SCC4NC(=O)NC43)C(=O)[OH2+])cc2)CN(CC(=O)O)CC1
• InChI: InChI=1S/C42H63N9O14S/c1-47-13-15-49(26-64-27-52)17-18-51(23-38(58)59)30(20-50(16-14-47)22-37(56)57)19-28-7-9-29(10-8-28)43-34(53)11-12-39(60)65-24-31(41(61)62)44-35(54)21-48(2)36(55)6-4-3-5-33-40-32(25-66-33)45-42(63)46-40/h7-10,27,30-33,40H,3-6,11-26H2,1-2H3,(H,43,53)(H,44,54)(H,56,57)(H,58,59)(H,61,62)(H2,45,46,63)/p+1
• InChIKey: WERATMHJTJGHEG-UHFFFAOYSA-O
• XLogP: -2.07
• TPSA: 299.77 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 24
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	951.09
LogP ≤ 5	-2.07
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[4-[4-[[1,4-bis(carboxymethyl)-10-(formyloxymethyl)-7-methyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]-4-oxobutanoyl]oxy-2-[[2-[methyl-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]amino]acetyl]amino]propanoyl]oxidanium?

The IUPAC name of [3-[4-[4-[[1,4-bis(carboxymethyl)-10-(formyloxymethyl)-7-methyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]-4-oxobutanoyl]oxy-2-[[2-[methyl-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]amino]acetyl]amino]propanoyl]oxidanium (CID 20645900) is [3-[4-[4-[[1,4-bis(carboxymethyl)-10-(formyloxymethyl)-7-methyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]-4-oxobutanoyl]oxy-2-[[2-[methyl-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]amino]acetyl]amino]propanoyl]oxidanium.

What is the SMILES notation for [3-[4-[4-[[1,4-bis(carboxymethyl)-10-(formyloxymethyl)-7-methyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]-4-oxobutanoyl]oxy-2-[[2-[methyl-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]amino]acetyl]amino]propanoyl]oxidanium?

The canonical SMILES for [3-[4-[4-[[1,4-bis(carboxymethyl)-10-(formyloxymethyl)-7-methyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]-4-oxobutanoyl]oxy-2-[[2-[methyl-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]amino]acetyl]amino]propanoyl]oxidanium is CN1CCN(COC=O)CCN(CC(=O)O)C(Cc2ccc(NC(=O)CCC(=O)OCC(NC(=O)CN(C)C(=O)CCCCC3SCC4NC(=O)NC43)C(=O)[OH2+])cc2)CN(CC(=O)O)CC1.

What is the InChIKey of [3-[4-[4-[[1,4-bis(carboxymethyl)-10-(formyloxymethyl)-7-methyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]-4-oxobutanoyl]oxy-2-[[2-[methyl-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]amino]acetyl]amino]propanoyl]oxidanium?

The InChIKey is WERATMHJTJGHEG-UHFFFAOYSA-O. The full InChI is InChI=1S/C42H63N9O14S/c1-47-13-15-49(26-64-27-52)17-18-51(23-38(58)59)30(20-50(16-14-47)22-37(56)57)19-28-7-9-29(10-8-28)43-34(53)11-12-39(60)65-24-31(41(61)62)44-35(54)21-48(2)36(55)6-4-3-5-33-40-32(25-66-33)45-42(63)46-40/h7-10,27,30-33,40H,3-6,11-26H2,1-2H3,(H,43,53)(H,44,54)(H,56,57)(H,58,59)(H,61,62)(H2,45,46,63)/p+1.

What are the key properties of [3-[4-[4-[[1,4-bis(carboxymethyl)-10-(formyloxymethyl)-7-methyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]-4-oxobutanoyl]oxy-2-[[2-[methyl-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]amino]acetyl]amino]propanoyl]oxidanium?

[3-[4-[4-[[1,4-bis(carboxymethyl)-10-(formyloxymethyl)-7-methyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]-4-oxobutanoyl]oxy-2-[[2-[methyl-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]amino]acetyl]amino]propanoyl]oxidanium has a molecular weight of 951.09 g/mol, XLogP of -2.07, 24 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[4-[4-[[1,4-bis(carboxymethyl)-10-(formyloxymethyl)-7-methyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]-4-oxobutanoyl]oxy-2-[[2-[methyl-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]amino]acetyl]amino]propanoyl]oxidanium is sourced from PubChem (CID 20645900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).