(4S)-4-[[4-[3-methoxypropyl(methyl)carbamoyl]-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid

C33H45N5O8 — CID 45140365

About (4S)-4-[[4-[3-methoxypropyl(methyl)carbamoyl]-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid

(4S)-4-[[4-[3-methoxypropyl(methyl)carbamoyl]-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid (PubChem CID 45140365) has the molecular formula C33H45N5O8 and a molecular weight of 639.75 g/mol. Its IUPAC name is (4S)-4-[[4-[3-methoxypropyl(methyl)carbamoyl]-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[4-[3-methoxypropyl(methyl)carbamoyl]-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid
• PubChem CID: 45140365
• Molecular Formula: C33H45N5O8
• Molecular Weight: 639.75 g/mol
• Exact Mass: 639.33
• IUPAC Name: (4S)-4-[[4-[3-methoxypropyl(methyl)carbamoyl]-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid
• SMILES: CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(C(=O)N(C)CCCOC)cc(-c3ccccc3)n2)CC1
• InChI: InChI=1S/C33H45N5O8/c1-4-5-9-21-46-33(44)38-18-16-37(17-19-38)32(43)26(13-14-29(39)40)35-30(41)28-23-25(31(42)36(2)15-10-20-45-3)22-27(34-28)24-11-7-6-8-12-24/h6-8,11-12,22-23,26H,4-5,9-10,13-21H2,1-3H3,(H,35,41)(H,39,40)/t26-/m0/s1
• InChIKey: SLXAACDNUYCYPL-SANMLTNESA-N
• XLogP: 3.29
• TPSA: 158.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	639.75
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[4-[3-methoxypropyl(methyl)carbamoyl]-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid?

The IUPAC name of (4S)-4-[[4-[3-methoxypropyl(methyl)carbamoyl]-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid (CID 45140365) is (4S)-4-[[4-[3-methoxypropyl(methyl)carbamoyl]-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid.

What is the SMILES notation for (4S)-4-[[4-[3-methoxypropyl(methyl)carbamoyl]-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid?

The canonical SMILES for (4S)-4-[[4-[3-methoxypropyl(methyl)carbamoyl]-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid is CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(C(=O)N(C)CCCOC)cc(-c3ccccc3)n2)CC1.

What is the InChIKey of (4S)-4-[[4-[3-methoxypropyl(methyl)carbamoyl]-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid?

The InChIKey is SLXAACDNUYCYPL-SANMLTNESA-N. The full InChI is InChI=1S/C33H45N5O8/c1-4-5-9-21-46-33(44)38-18-16-37(17-19-38)32(43)26(13-14-29(39)40)35-30(41)28-23-25(31(42)36(2)15-10-20-45-3)22-27(34-28)24-11-7-6-8-12-24/h6-8,11-12,22-23,26H,4-5,9-10,13-21H2,1-3H3,(H,35,41)(H,39,40)/t26-/m0/s1.

What are the key properties of (4S)-4-[[4-[3-methoxypropyl(methyl)carbamoyl]-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid?

(4S)-4-[[4-[3-methoxypropyl(methyl)carbamoyl]-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid has a molecular weight of 639.75 g/mol, XLogP of 3.29, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[4-[3-methoxypropyl(methyl)carbamoyl]-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid is sourced from PubChem (CID 45140365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).