(2R)-2-[[(1R,4S)-4-[4-(1,5,6,7,8,8a-hexahydro-1,8-naphthyridin-2-yl)butoxy]-3,3-dimethylcyclopentyl]-methylamino]-2-[(4S)-4-methyl-3,4-dihydro-2H-chromen-5-yl]acetic acid

C32H47N3O4 — CID 176954527

About (2R)-2-[[(1R,4S)-4-[4-(1,5,6,7,8,8a-hexahydro-1,8-naphthyridin-2-yl)butoxy]-3,3-dimethylcyclopentyl]-methylamino]-2-[(4S)-4-methyl-3,4-dihydro-2H-chromen-5-yl]acetic acid

(2R)-2-[[(1R,4S)-4-[4-(1,5,6,7,8,8a-hexahydro-1,8-naphthyridin-2-yl)butoxy]-3,3-dimethylcyclopentyl]-methylamino]-2-[(4S)-4-methyl-3,4-dihydro-2H-chromen-5-yl]acetic acid (PubChem CID 176954527) has the molecular formula C32H47N3O4 and a molecular weight of 537.75 g/mol. Its IUPAC name is (2R)-2-[[(1R,4S)-4-[4-(1,5,6,7,8,8a-hexahydro-1,8-naphthyridin-2-yl)butoxy]-3,3-dimethylcyclopentyl]-methylamino]-2-[(4S)-4-methyl-3,4-dihydro-2H-chromen-5-yl]acetic acid.

Molecular Properties

• Compound Name: (2R)-2-[[(1R,4S)-4-[4-(1,5,6,7,8,8a-hexahydro-1,8-naphthyridin-2-yl)butoxy]-3,3-dimethylcyclopentyl]-methylamino]-2-[(4S)-4-methyl-3,4-dihydro-2H-chromen-5-yl]acetic acid
• PubChem CID: 176954527
• Molecular Formula: C32H47N3O4
• Molecular Weight: 537.75 g/mol
• Exact Mass: 537.36
• IUPAC Name: (2R)-2-[[(1R,4S)-4-[4-(1,5,6,7,8,8a-hexahydro-1,8-naphthyridin-2-yl)butoxy]-3,3-dimethylcyclopentyl]-methylamino]-2-[(4S)-4-methyl-3,4-dihydro-2H-chromen-5-yl]acetic acid
• SMILES: C[C@H]1CCOc2cccc([C@H](C(=O)O)N(C)[C@H]3C[C@H](OCCCCC4=CC=C5CCCNC5N4)C(C)(C)C3)c21
• InChI: InChI=1S/C32H47N3O4/c1-21-15-18-38-26-12-7-11-25(28(21)26)29(31(36)37)35(4)24-19-27(32(2,3)20-24)39-17-6-5-10-23-14-13-22-9-8-16-33-30(22)34-23/h7,11-14,21,24,27,29-30,33-34H,5-6,8-10,15-20H2,1-4H3,(H,36,37)/t21-,24-,27-,29+,30?/m0/s1
• InChIKey: HSRAXHYWPRHCNV-IBDYKNAHSA-N
• XLogP: 5.50
• TPSA: 83.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.75
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(1R,4S)-4-[4-(1,5,6,7,8,8a-hexahydro-1,8-naphthyridin-2-yl)butoxy]-3,3-dimethylcyclopentyl]-methylamino]-2-[(4S)-4-methyl-3,4-dihydro-2H-chromen-5-yl]acetic acid?

The IUPAC name of (2R)-2-[[(1R,4S)-4-[4-(1,5,6,7,8,8a-hexahydro-1,8-naphthyridin-2-yl)butoxy]-3,3-dimethylcyclopentyl]-methylamino]-2-[(4S)-4-methyl-3,4-dihydro-2H-chromen-5-yl]acetic acid (CID 176954527) is (2R)-2-[[(1R,4S)-4-[4-(1,5,6,7,8,8a-hexahydro-1,8-naphthyridin-2-yl)butoxy]-3,3-dimethylcyclopentyl]-methylamino]-2-[(4S)-4-methyl-3,4-dihydro-2H-chromen-5-yl]acetic acid.

What is the SMILES notation for (2R)-2-[[(1R,4S)-4-[4-(1,5,6,7,8,8a-hexahydro-1,8-naphthyridin-2-yl)butoxy]-3,3-dimethylcyclopentyl]-methylamino]-2-[(4S)-4-methyl-3,4-dihydro-2H-chromen-5-yl]acetic acid?

The canonical SMILES for (2R)-2-[[(1R,4S)-4-[4-(1,5,6,7,8,8a-hexahydro-1,8-naphthyridin-2-yl)butoxy]-3,3-dimethylcyclopentyl]-methylamino]-2-[(4S)-4-methyl-3,4-dihydro-2H-chromen-5-yl]acetic acid is C[C@H]1CCOc2cccc([C@H](C(=O)O)N(C)[C@H]3C[C@H](OCCCCC4=CC=C5CCCNC5N4)C(C)(C)C3)c21.

What is the InChIKey of (2R)-2-[[(1R,4S)-4-[4-(1,5,6,7,8,8a-hexahydro-1,8-naphthyridin-2-yl)butoxy]-3,3-dimethylcyclopentyl]-methylamino]-2-[(4S)-4-methyl-3,4-dihydro-2H-chromen-5-yl]acetic acid?

The InChIKey is HSRAXHYWPRHCNV-IBDYKNAHSA-N. The full InChI is InChI=1S/C32H47N3O4/c1-21-15-18-38-26-12-7-11-25(28(21)26)29(31(36)37)35(4)24-19-27(32(2,3)20-24)39-17-6-5-10-23-14-13-22-9-8-16-33-30(22)34-23/h7,11-14,21,24,27,29-30,33-34H,5-6,8-10,15-20H2,1-4H3,(H,36,37)/t21-,24-,27-,29+,30?/m0/s1.

What are the key properties of (2R)-2-[[(1R,4S)-4-[4-(1,5,6,7,8,8a-hexahydro-1,8-naphthyridin-2-yl)butoxy]-3,3-dimethylcyclopentyl]-methylamino]-2-[(4S)-4-methyl-3,4-dihydro-2H-chromen-5-yl]acetic acid?

(2R)-2-[[(1R,4S)-4-[4-(1,5,6,7,8,8a-hexahydro-1,8-naphthyridin-2-yl)butoxy]-3,3-dimethylcyclopentyl]-methylamino]-2-[(4S)-4-methyl-3,4-dihydro-2H-chromen-5-yl]acetic acid has a molecular weight of 537.75 g/mol, XLogP of 5.50, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(1R,4S)-4-[4-(1,5,6,7,8,8a-hexahydro-1,8-naphthyridin-2-yl)butoxy]-3,3-dimethylcyclopentyl]-methylamino]-2-[(4S)-4-methyl-3,4-dihydro-2H-chromen-5-yl]acetic acid is sourced from PubChem (CID 176954527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).