2-[(6S)-4,7,10-tris(carboxymethyl)-6-[[4-[3-[ethyl-[3-[3-[ethyl(6-methylheptanoyl)amino]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]amino]-3-oxopropyl]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C48H82N6O11 — CID 177239878

About 2-[(6S)-4,7,10-tris(carboxymethyl)-6-[[4-[3-[ethyl-[3-[3-[ethyl(6-methylheptanoyl)amino]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]amino]-3-oxopropyl]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[(6S)-4,7,10-tris(carboxymethyl)-6-[[4-[3-[ethyl-[3-[3-[ethyl(6-methylheptanoyl)amino]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]amino]-3-oxopropyl]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 177239878) has the molecular formula C48H82N6O11 and a molecular weight of 919.21 g/mol. Its IUPAC name is 2-[(6S)-4,7,10-tris(carboxymethyl)-6-[[4-[3-[ethyl-[3-[3-[ethyl(6-methylheptanoyl)amino]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]amino]-3-oxopropyl]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(6S)-4,7,10-tris(carboxymethyl)-6-[[4-[3-[ethyl-[3-[3-[ethyl(6-methylheptanoyl)amino]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]amino]-3-oxopropyl]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• PubChem CID: 177239878
• Molecular Formula: C48H82N6O11
• Molecular Weight: 919.21 g/mol
• Exact Mass: 918.60
• IUPAC Name: 2-[(6S)-4,7,10-tris(carboxymethyl)-6-[[4-[3-[ethyl-[3-[3-[ethyl(6-methylheptanoyl)amino]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]amino]-3-oxopropyl]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• SMILES: CCN(CC(C)(C)COCC(C)(C)CN(CC)C(=O)CCc1ccc(C[C@H]2CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CCN2CC(=O)O)cc1)C(=O)CCCCC(C)C
• InChI: InChI=1S/C48H82N6O11/c1-9-52(41(55)14-12-11-13-37(3)4)33-47(5,6)35-65-36-48(7,8)34-53(10-2)42(56)20-19-38-15-17-39(18-16-38)27-40-28-51(31-45(61)62)24-23-49(29-43(57)58)21-22-50(30-44(59)60)25-26-54(40)32-46(63)64/h15-18,37,40H,9-14,19-36H2,1-8H3,(H,57,58)(H,59,60)(H,61,62)(H,63,64)/t40-/m0/s1
• InChIKey: BEUBORXISOFGQC-FAIXQHPJSA-N
• XLogP: 4.07
• TPSA: 212.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 28
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	919.21
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(6S)-4,7,10-tris(carboxymethyl)-6-[[4-[3-[ethyl-[3-[3-[ethyl(6-methylheptanoyl)amino]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]amino]-3-oxopropyl]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The IUPAC name of 2-[(6S)-4,7,10-tris(carboxymethyl)-6-[[4-[3-[ethyl-[3-[3-[ethyl(6-methylheptanoyl)amino]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]amino]-3-oxopropyl]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 177239878) is 2-[(6S)-4,7,10-tris(carboxymethyl)-6-[[4-[3-[ethyl-[3-[3-[ethyl(6-methylheptanoyl)amino]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]amino]-3-oxopropyl]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

What is the SMILES notation for 2-[(6S)-4,7,10-tris(carboxymethyl)-6-[[4-[3-[ethyl-[3-[3-[ethyl(6-methylheptanoyl)amino]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]amino]-3-oxopropyl]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The canonical SMILES for 2-[(6S)-4,7,10-tris(carboxymethyl)-6-[[4-[3-[ethyl-[3-[3-[ethyl(6-methylheptanoyl)amino]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]amino]-3-oxopropyl]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is CCN(CC(C)(C)COCC(C)(C)CN(CC)C(=O)CCc1ccc(C[C@H]2CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CCN2CC(=O)O)cc1)C(=O)CCCCC(C)C.

What is the InChIKey of 2-[(6S)-4,7,10-tris(carboxymethyl)-6-[[4-[3-[ethyl-[3-[3-[ethyl(6-methylheptanoyl)amino]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]amino]-3-oxopropyl]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The InChIKey is BEUBORXISOFGQC-FAIXQHPJSA-N. The full InChI is InChI=1S/C48H82N6O11/c1-9-52(41(55)14-12-11-13-37(3)4)33-47(5,6)35-65-36-48(7,8)34-53(10-2)42(56)20-19-38-15-17-39(18-16-38)27-40-28-51(31-45(61)62)24-23-49(29-43(57)58)21-22-50(30-44(59)60)25-26-54(40)32-46(63)64/h15-18,37,40H,9-14,19-36H2,1-8H3,(H,57,58)(H,59,60)(H,61,62)(H,63,64)/t40-/m0/s1.

What are the key properties of 2-[(6S)-4,7,10-tris(carboxymethyl)-6-[[4-[3-[ethyl-[3-[3-[ethyl(6-methylheptanoyl)amino]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]amino]-3-oxopropyl]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

2-[(6S)-4,7,10-tris(carboxymethyl)-6-[[4-[3-[ethyl-[3-[3-[ethyl(6-methylheptanoyl)amino]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]amino]-3-oxopropyl]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 919.21 g/mol, XLogP of 4.07, 28 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6S)-4,7,10-tris(carboxymethyl)-6-[[4-[3-[ethyl-[3-[3-[ethyl(6-methylheptanoyl)amino]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]amino]-3-oxopropyl]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 177239878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).