(4R)-4-[[(1R)-1-carboxy-5-[(6-methyl-3-pyridinyl)methyl-[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]benzoyl]amino]pentyl]carbamoylamino]-5-oxohexanoic acid

C44H63N9O14 — CID 159775201

About (4R)-4-[[(1R)-1-carboxy-5-[(6-methyl-3-pyridinyl)methyl-[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]benzoyl]amino]pentyl]carbamoylamino]-5-oxohexanoic acid

(4R)-4-[[(1R)-1-carboxy-5-[(6-methyl-3-pyridinyl)methyl-[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]benzoyl]amino]pentyl]carbamoylamino]-5-oxohexanoic acid (PubChem CID 159775201) has the molecular formula C44H63N9O14 and a molecular weight of 942.04 g/mol. Its IUPAC name is (4R)-4-[[(1R)-1-carboxy-5-[(6-methyl-3-pyridinyl)methyl-[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]benzoyl]amino]pentyl]carbamoylamino]-5-oxohexanoic acid.

Molecular Properties

• Compound Name: (4R)-4-[[(1R)-1-carboxy-5-[(6-methyl-3-pyridinyl)methyl-[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]benzoyl]amino]pentyl]carbamoylamino]-5-oxohexanoic acid
• PubChem CID: 159775201
• Molecular Formula: C44H63N9O14
• Molecular Weight: 942.04 g/mol
• Exact Mass: 941.45
• IUPAC Name: (4R)-4-[[(1R)-1-carboxy-5-[(6-methyl-3-pyridinyl)methyl-[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]benzoyl]amino]pentyl]carbamoylamino]-5-oxohexanoic acid
• SMILES: CC(=O)[C@@H](CCC(=O)O)NC(=O)N[C@H](CCCCN(Cc1ccc(C)nc1)C(=O)c1ccc(CNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)cc1)C(=O)O
• InChI: InChI=1S/C44H63N9O14/c1-30-6-7-33(24-45-30)25-53(14-4-3-5-36(43(65)66)48-44(67)47-35(31(2)54)12-13-38(56)57)42(64)34-10-8-32(9-11-34)23-46-37(55)26-49-15-17-50(27-39(58)59)19-21-52(29-41(62)63)22-20-51(18-16-49)28-40(60)61/h6-11,24,35-36H,3-5,12-23,25-29H2,1-2H3,(H,46,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)(H,65,66)(H2,47,48,67)/t35-,36-/m1/s1
• InChIKey: MHMXOSVOWVHVDP-LQFQNGICSA-N
• XLogP: -0.13
• TPSA: 319.96 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 25
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	942.04
LogP ≤ 5	-0.13
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[[(1R)-1-carboxy-5-[(6-methyl-3-pyridinyl)methyl-[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]benzoyl]amino]pentyl]carbamoylamino]-5-oxohexanoic acid?

The IUPAC name of (4R)-4-[[(1R)-1-carboxy-5-[(6-methyl-3-pyridinyl)methyl-[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]benzoyl]amino]pentyl]carbamoylamino]-5-oxohexanoic acid (CID 159775201) is (4R)-4-[[(1R)-1-carboxy-5-[(6-methyl-3-pyridinyl)methyl-[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]benzoyl]amino]pentyl]carbamoylamino]-5-oxohexanoic acid.

What is the SMILES notation for (4R)-4-[[(1R)-1-carboxy-5-[(6-methyl-3-pyridinyl)methyl-[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]benzoyl]amino]pentyl]carbamoylamino]-5-oxohexanoic acid?

The canonical SMILES for (4R)-4-[[(1R)-1-carboxy-5-[(6-methyl-3-pyridinyl)methyl-[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]benzoyl]amino]pentyl]carbamoylamino]-5-oxohexanoic acid is CC(=O)[C@@H](CCC(=O)O)NC(=O)N[C@H](CCCCN(Cc1ccc(C)nc1)C(=O)c1ccc(CNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)cc1)C(=O)O.

What is the InChIKey of (4R)-4-[[(1R)-1-carboxy-5-[(6-methyl-3-pyridinyl)methyl-[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]benzoyl]amino]pentyl]carbamoylamino]-5-oxohexanoic acid?

The InChIKey is MHMXOSVOWVHVDP-LQFQNGICSA-N. The full InChI is InChI=1S/C44H63N9O14/c1-30-6-7-33(24-45-30)25-53(14-4-3-5-36(43(65)66)48-44(67)47-35(31(2)54)12-13-38(56)57)42(64)34-10-8-32(9-11-34)23-46-37(55)26-49-15-17-50(27-39(58)59)19-21-52(29-41(62)63)22-20-51(18-16-49)28-40(60)61/h6-11,24,35-36H,3-5,12-23,25-29H2,1-2H3,(H,46,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)(H,65,66)(H2,47,48,67)/t35-,36-/m1/s1.

What are the key properties of (4R)-4-[[(1R)-1-carboxy-5-[(6-methyl-3-pyridinyl)methyl-[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]benzoyl]amino]pentyl]carbamoylamino]-5-oxohexanoic acid?

(4R)-4-[[(1R)-1-carboxy-5-[(6-methyl-3-pyridinyl)methyl-[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]benzoyl]amino]pentyl]carbamoylamino]-5-oxohexanoic acid has a molecular weight of 942.04 g/mol, XLogP of -0.13, 25 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[[(1R)-1-carboxy-5-[(6-methyl-3-pyridinyl)methyl-[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]benzoyl]amino]pentyl]carbamoylamino]-5-oxohexanoic acid is sourced from PubChem (CID 159775201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).