(4S)-4-[[(1S)-5-[(6-bromo-3-pyridinyl)methyl-[5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]-1-carboxypentyl]carbamoylamino]-5-oxohexanoic acid

C40H62BrN9O14 — CID 167683885

About (4S)-4-[[(1S)-5-[(6-bromo-3-pyridinyl)methyl-[5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]-1-carboxypentyl]carbamoylamino]-5-oxohexanoic acid

(4S)-4-[[(1S)-5-[(6-bromo-3-pyridinyl)methyl-[5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]-1-carboxypentyl]carbamoylamino]-5-oxohexanoic acid (PubChem CID 167683885) has the molecular formula C40H62BrN9O14 and a molecular weight of 972.89 g/mol. Its IUPAC name is (4S)-4-[[(1S)-5-[(6-bromo-3-pyridinyl)methyl-[5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]-1-carboxypentyl]carbamoylamino]-5-oxohexanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[(1S)-5-[(6-bromo-3-pyridinyl)methyl-[5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]-1-carboxypentyl]carbamoylamino]-5-oxohexanoic acid
• PubChem CID: 167683885
• Molecular Formula: C40H62BrN9O14
• Molecular Weight: 972.89 g/mol
• Exact Mass: 971.36
• IUPAC Name: (4S)-4-[[(1S)-5-[(6-bromo-3-pyridinyl)methyl-[5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]-1-carboxypentyl]carbamoylamino]-5-oxohexanoic acid
• SMILES: CC(=O)[C@H](CCC(=O)O)NC(=O)N[C@@H](CCCCN(Cc1ccc(Br)nc1)C(=O)CCCCNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)O
• InChI: InChI=1S/C40H62BrN9O14/c1-28(51)30(9-11-35(54)55)44-40(64)45-31(39(62)63)6-3-5-13-50(23-29-8-10-32(41)43-22-29)34(53)7-2-4-12-42-33(52)24-46-14-16-47(25-36(56)57)18-20-49(27-38(60)61)21-19-48(17-15-46)26-37(58)59/h8,10,22,30-31H,2-7,9,11-21,23-27H2,1H3,(H,42,52)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)(H2,44,45,64)/t30-,31-/m0/s1
• InChIKey: IMUQRDNLYZRDLV-CONSDPRKSA-N
• XLogP: -0.32
• TPSA: 319.96 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 27
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	972.89
LogP ≤ 5	-0.32
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (4S)-4-[[(1S)-5-[(6-bromo-3-pyridinyl)methyl-[5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]-1-carboxypentyl]carbamoylamino]-5-oxohexanoic acid (CID 167683885) is (4S)-4-[[(1S)-5-[(6-bromo-3-pyridinyl)methyl-[5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]-1-carboxypentyl]carbamoylamino]-5-oxohexanoic acid.

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

The canonical SMILES for (4S)-4-[[(1S)-5-[(6-bromo-3-pyridinyl)methyl-[5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]-1-carboxypentyl]carbamoylamino]-5-oxohexanoic acid is CC(=O)[C@H](CCC(=O)O)NC(=O)N[C@@H](CCCCN(Cc1ccc(Br)nc1)C(=O)CCCCNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)O.

What is the InChIKey of (4S)-4-[[(1S)-5-[(6-bromo-3-pyridinyl)methyl-[5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]-1-carboxypentyl]carbamoylamino]-5-oxohexanoic acid?

The InChIKey is IMUQRDNLYZRDLV-CONSDPRKSA-N. The full InChI is InChI=1S/C40H62BrN9O14/c1-28(51)30(9-11-35(54)55)44-40(64)45-31(39(62)63)6-3-5-13-50(23-29-8-10-32(41)43-22-29)34(53)7-2-4-12-42-33(52)24-46-14-16-47(25-36(56)57)18-20-49(27-38(60)61)21-19-48(17-15-46)26-37(58)59/h8,10,22,30-31H,2-7,9,11-21,23-27H2,1H3,(H,42,52)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)(H2,44,45,64)/t30-,31-/m0/s1.

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

(4S)-4-[[(1S)-5-[(6-bromo-3-pyridinyl)methyl-[5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]-1-carboxypentyl]carbamoylamino]-5-oxohexanoic acid has a molecular weight of 972.89 g/mol, XLogP of -0.32, 27 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[(1S)-5-[(6-bromo-3-pyridinyl)methyl-[5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]-1-carboxypentyl]carbamoylamino]-5-oxohexanoic acid is sourced from PubChem (CID 167683885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).