(3S)-3-[[4-[(2R)-2-amino-3-phenylpropoxy]-2-methoxypyridine-3-carbonyl]amino]-4-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethylamino]-4-oxobutanoic acid

C27H32N6O7 — CID 165125053

About (3S)-3-[[4-[(2R)-2-amino-3-phenylpropoxy]-2-methoxypyridine-3-carbonyl]amino]-4-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethylamino]-4-oxobutanoic acid

(3S)-3-[[4-[(2R)-2-amino-3-phenylpropoxy]-2-methoxypyridine-3-carbonyl]amino]-4-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethylamino]-4-oxobutanoic acid (PubChem CID 165125053) has the molecular formula C27H32N6O7 and a molecular weight of 552.59 g/mol. Its IUPAC name is (3S)-3-[[4-[(2R)-2-amino-3-phenylpropoxy]-2-methoxypyridine-3-carbonyl]amino]-4-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethylamino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[4-[(2R)-2-amino-3-phenylpropoxy]-2-methoxypyridine-3-carbonyl]amino]-4-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethylamino]-4-oxobutanoic acid
• PubChem CID: 165125053
• Molecular Formula: C27H32N6O7
• Molecular Weight: 552.59 g/mol
• Exact Mass: 552.23
• IUPAC Name: (3S)-3-[[4-[(2R)-2-amino-3-phenylpropoxy]-2-methoxypyridine-3-carbonyl]amino]-4-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethylamino]-4-oxobutanoic acid
• SMILES: COc1nccc(OC[C@H](N)Cc2ccccc2)c1C(=O)N[C@@H](CC(=O)O)C(=O)NCCc1nc(C2CC2)no1
• InChI: InChI=1S/C27H32N6O7/c1-38-27-23(20(9-11-30-27)39-15-18(28)13-16-5-3-2-4-6-16)26(37)31-19(14-22(34)35)25(36)29-12-10-21-32-24(33-40-21)17-7-8-17/h2-6,9,11,17-19H,7-8,10,12-15,28H2,1H3,(H,29,36)(H,31,37)(H,34,35)/t18-,19+/m1/s1
• InChIKey: DDQGADIJLHENFP-MOPGFXCFSA-N
• XLogP: 1.23
• TPSA: 191.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.59
LogP ≤ 5	1.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[4-[(2R)-2-amino-3-phenylpropoxy]-2-methoxypyridine-3-carbonyl]amino]-4-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethylamino]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-[[4-[(2R)-2-amino-3-phenylpropoxy]-2-methoxypyridine-3-carbonyl]amino]-4-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethylamino]-4-oxobutanoic acid (CID 165125053) is (3S)-3-[[4-[(2R)-2-amino-3-phenylpropoxy]-2-methoxypyridine-3-carbonyl]amino]-4-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethylamino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-[[4-[(2R)-2-amino-3-phenylpropoxy]-2-methoxypyridine-3-carbonyl]amino]-4-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethylamino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-[[4-[(2R)-2-amino-3-phenylpropoxy]-2-methoxypyridine-3-carbonyl]amino]-4-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethylamino]-4-oxobutanoic acid is COc1nccc(OC[C@H](N)Cc2ccccc2)c1C(=O)N[C@@H](CC(=O)O)C(=O)NCCc1nc(C2CC2)no1.

What is the InChIKey of (3S)-3-[[4-[(2R)-2-amino-3-phenylpropoxy]-2-methoxypyridine-3-carbonyl]amino]-4-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethylamino]-4-oxobutanoic acid?

The InChIKey is DDQGADIJLHENFP-MOPGFXCFSA-N. The full InChI is InChI=1S/C27H32N6O7/c1-38-27-23(20(9-11-30-27)39-15-18(28)13-16-5-3-2-4-6-16)26(37)31-19(14-22(34)35)25(36)29-12-10-21-32-24(33-40-21)17-7-8-17/h2-6,9,11,17-19H,7-8,10,12-15,28H2,1H3,(H,29,36)(H,31,37)(H,34,35)/t18-,19+/m1/s1.

What are the key properties of (3S)-3-[[4-[(2R)-2-amino-3-phenylpropoxy]-2-methoxypyridine-3-carbonyl]amino]-4-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethylamino]-4-oxobutanoic acid?

(3S)-3-[[4-[(2R)-2-amino-3-phenylpropoxy]-2-methoxypyridine-3-carbonyl]amino]-4-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethylamino]-4-oxobutanoic acid has a molecular weight of 552.59 g/mol, XLogP of 1.23, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[4-[(2R)-2-amino-3-phenylpropoxy]-2-methoxypyridine-3-carbonyl]amino]-4-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethylamino]-4-oxobutanoic acid is sourced from PubChem (CID 165125053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).