(2R)-2-[(2-ethyl-6-methyl-4-phosphanylbenzoyl)amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]propanoic acid

C30H37N4O3P — CID 122532693

About (2R)-2-[(2-ethyl-6-methyl-4-phosphanylbenzoyl)amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]propanoic acid

(2R)-2-[(2-ethyl-6-methyl-4-phosphanylbenzoyl)amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]propanoic acid (PubChem CID 122532693) has the molecular formula C30H37N4O3P and a molecular weight of 532.63 g/mol. Its IUPAC name is (2R)-2-[(2-ethyl-6-methyl-4-phosphanylbenzoyl)amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[(2-ethyl-6-methyl-4-phosphanylbenzoyl)amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]propanoic acid
• PubChem CID: 122532693
• Molecular Formula: C30H37N4O3P
• Molecular Weight: 532.63 g/mol
• Exact Mass: 532.26
• IUPAC Name: (2R)-2-[(2-ethyl-6-methyl-4-phosphanylbenzoyl)amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]propanoic acid
• SMILES: CCc1cc(P)cc(C)c1C(=O)N[C@H](Cc1ccc(N2CCC(CNc3ccccn3)CC2)cc1)C(=O)O
• InChI: InChI=1S/C30H37N4O3P/c1-3-23-18-25(38)16-20(2)28(23)29(35)33-26(30(36)37)17-21-7-9-24(10-8-21)34-14-11-22(12-15-34)19-32-27-6-4-5-13-31-27/h4-10,13,16,18,22,26H,3,11-12,14-15,17,19,38H2,1-2H3,(H,31,32)(H,33,35)(H,36,37)/t26-/m1/s1
• InChIKey: IKYOSRRSGBWTDE-AREMUKBSSA-N
• XLogP: 4.21
• TPSA: 94.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.63
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-ethyl-6-methyl-4-phosphanylbenzoyl)amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]propanoic acid?

The IUPAC name of (2R)-2-[(2-ethyl-6-methyl-4-phosphanylbenzoyl)amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]propanoic acid (CID 122532693) is (2R)-2-[(2-ethyl-6-methyl-4-phosphanylbenzoyl)amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]propanoic acid.

What is the SMILES notation for (2R)-2-[(2-ethyl-6-methyl-4-phosphanylbenzoyl)amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]propanoic acid?

The canonical SMILES for (2R)-2-[(2-ethyl-6-methyl-4-phosphanylbenzoyl)amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]propanoic acid is CCc1cc(P)cc(C)c1C(=O)N[C@H](Cc1ccc(N2CCC(CNc3ccccn3)CC2)cc1)C(=O)O.

What is the InChIKey of (2R)-2-[(2-ethyl-6-methyl-4-phosphanylbenzoyl)amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]propanoic acid?

The InChIKey is IKYOSRRSGBWTDE-AREMUKBSSA-N. The full InChI is InChI=1S/C30H37N4O3P/c1-3-23-18-25(38)16-20(2)28(23)29(35)33-26(30(36)37)17-21-7-9-24(10-8-21)34-14-11-22(12-15-34)19-32-27-6-4-5-13-31-27/h4-10,13,16,18,22,26H,3,11-12,14-15,17,19,38H2,1-2H3,(H,31,32)(H,33,35)(H,36,37)/t26-/m1/s1.

What are the key properties of (2R)-2-[(2-ethyl-6-methyl-4-phosphanylbenzoyl)amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]propanoic acid?

(2R)-2-[(2-ethyl-6-methyl-4-phosphanylbenzoyl)amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]propanoic acid has a molecular weight of 532.63 g/mol, XLogP of 4.21, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(2-ethyl-6-methyl-4-phosphanylbenzoyl)amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]propanoic acid is sourced from PubChem (CID 122532693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).