(2S)-2-[[(1S)-5-[3-[[bis(pyridin-2-ylmethyl)amino]methoxy]propanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid

C28H38N6O9 — CID 140660047

About (2S)-2-[[(1S)-5-[3-[[bis(pyridin-2-ylmethyl)amino]methoxy]propanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid

(2S)-2-[[(1S)-5-[3-[[bis(pyridin-2-ylmethyl)amino]methoxy]propanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid (PubChem CID 140660047) has the molecular formula C28H38N6O9 and a molecular weight of 602.65 g/mol. Its IUPAC name is (2S)-2-[[(1S)-5-[3-[[bis(pyridin-2-ylmethyl)amino]methoxy]propanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(1S)-5-[3-[[bis(pyridin-2-ylmethyl)amino]methoxy]propanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
• PubChem CID: 140660047
• Molecular Formula: C28H38N6O9
• Molecular Weight: 602.65 g/mol
• Exact Mass: 602.27
• IUPAC Name: (2S)-2-[[(1S)-5-[3-[[bis(pyridin-2-ylmethyl)amino]methoxy]propanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
• SMILES: O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)CCOCN(Cc1ccccn1)Cc1ccccn1)C(=O)O)C(=O)O
• InChI: InChI=1S/C28H38N6O9/c35-24(12-16-43-19-34(17-20-7-1-4-13-29-20)18-21-8-2-5-14-30-21)31-15-6-3-9-22(26(38)39)32-28(42)33-23(27(40)41)10-11-25(36)37/h1-2,4-5,7-8,13-14,22-23H,3,6,9-12,15-19H2,(H,31,35)(H,36,37)(H,38,39)(H,40,41)(H2,32,33,42)/t22-,23-/m0/s1
• InChIKey: SLMHHYMMGFEDBH-GOTSBHOMSA-N
• XLogP: 1.20
• TPSA: 220.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.65
LogP ≤ 5	1.20
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-5-[3-[[bis(pyridin-2-ylmethyl)amino]methoxy]propanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?

The IUPAC name of (2S)-2-[[(1S)-5-[3-[[bis(pyridin-2-ylmethyl)amino]methoxy]propanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid (CID 140660047) is (2S)-2-[[(1S)-5-[3-[[bis(pyridin-2-ylmethyl)amino]methoxy]propanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid.

What is the SMILES notation for (2S)-2-[[(1S)-5-[3-[[bis(pyridin-2-ylmethyl)amino]methoxy]propanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?

The canonical SMILES for (2S)-2-[[(1S)-5-[3-[[bis(pyridin-2-ylmethyl)amino]methoxy]propanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid is O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)CCOCN(Cc1ccccn1)Cc1ccccn1)C(=O)O)C(=O)O.

What is the InChIKey of (2S)-2-[[(1S)-5-[3-[[bis(pyridin-2-ylmethyl)amino]methoxy]propanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?

The InChIKey is SLMHHYMMGFEDBH-GOTSBHOMSA-N. The full InChI is InChI=1S/C28H38N6O9/c35-24(12-16-43-19-34(17-20-7-1-4-13-29-20)18-21-8-2-5-14-30-21)31-15-6-3-9-22(26(38)39)32-28(42)33-23(27(40)41)10-11-25(36)37/h1-2,4-5,7-8,13-14,22-23H,3,6,9-12,15-19H2,(H,31,35)(H,36,37)(H,38,39)(H,40,41)(H2,32,33,42)/t22-,23-/m0/s1.

What are the key properties of (2S)-2-[[(1S)-5-[3-[[bis(pyridin-2-ylmethyl)amino]methoxy]propanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?

(2S)-2-[[(1S)-5-[3-[[bis(pyridin-2-ylmethyl)amino]methoxy]propanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid has a molecular weight of 602.65 g/mol, XLogP of 1.20, 21 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(1S)-5-[3-[[bis(pyridin-2-ylmethyl)amino]methoxy]propanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 140660047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).