N-[(2R)-1-[[(2S)-1-[[(2S)-1-cyclopentyl-3-oxopropan-2-yl]amino]-3-(4-methylsulfonylphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]oxane-4-carboxamide

C27H39N3O7S — CID 144719353

About N-[(2R)-1-[[(2S)-1-[[(2S)-1-cyclopentyl-3-oxopropan-2-yl]amino]-3-(4-methylsulfonylphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]oxane-4-carboxamide

N-[(2R)-1-[[(2S)-1-[[(2S)-1-cyclopentyl-3-oxopropan-2-yl]amino]-3-(4-methylsulfonylphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]oxane-4-carboxamide (PubChem CID 144719353) has the molecular formula C27H39N3O7S and a molecular weight of 549.69 g/mol. Its IUPAC name is N-[(2R)-1-[[(2S)-1-[[(2S)-1-cyclopentyl-3-oxopropan-2-yl]amino]-3-(4-methylsulfonylphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]oxane-4-carboxamide.

Molecular Properties

• Compound Name: N-[(2R)-1-[[(2S)-1-[[(2S)-1-cyclopentyl-3-oxopropan-2-yl]amino]-3-(4-methylsulfonylphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]oxane-4-carboxamide
• PubChem CID: 144719353
• Molecular Formula: C27H39N3O7S
• Molecular Weight: 549.69 g/mol
• Exact Mass: 549.25
• IUPAC Name: N-[(2R)-1-[[(2S)-1-[[(2S)-1-cyclopentyl-3-oxopropan-2-yl]amino]-3-(4-methylsulfonylphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]oxane-4-carboxamide
• SMILES: C[C@@H](NC(=O)C1CCOCC1)C(=O)N[C@@H](Cc1ccc(S(C)(=O)=O)cc1)C(=O)N[C@H](C=O)CC1CCCC1
• InChI: InChI=1S/C27H39N3O7S/c1-18(28-26(33)21-11-13-37-14-12-21)25(32)30-24(16-20-7-9-23(10-8-20)38(2,35)36)27(34)29-22(17-31)15-19-5-3-4-6-19/h7-10,17-19,21-22,24H,3-6,11-16H2,1-2H3,(H,28,33)(H,29,34)(H,30,32)/t18-,22+,24+/m1/s1
• InChIKey: HQQUASUCAYTCLT-OUOWLKGYSA-N
• XLogP: 1.31
• TPSA: 147.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.69
LogP ≤ 5	1.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[[(2S)-1-[[(2S)-1-cyclopentyl-3-oxopropan-2-yl]amino]-3-(4-methylsulfonylphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]oxane-4-carboxamide?

The IUPAC name of N-[(2R)-1-[[(2S)-1-[[(2S)-1-cyclopentyl-3-oxopropan-2-yl]amino]-3-(4-methylsulfonylphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]oxane-4-carboxamide (CID 144719353) is N-[(2R)-1-[[(2S)-1-[[(2S)-1-cyclopentyl-3-oxopropan-2-yl]amino]-3-(4-methylsulfonylphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]oxane-4-carboxamide.

What is the SMILES notation for N-[(2R)-1-[[(2S)-1-[[(2S)-1-cyclopentyl-3-oxopropan-2-yl]amino]-3-(4-methylsulfonylphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]oxane-4-carboxamide?

The canonical SMILES for N-[(2R)-1-[[(2S)-1-[[(2S)-1-cyclopentyl-3-oxopropan-2-yl]amino]-3-(4-methylsulfonylphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]oxane-4-carboxamide is C[C@@H](NC(=O)C1CCOCC1)C(=O)N[C@@H](Cc1ccc(S(C)(=O)=O)cc1)C(=O)N[C@H](C=O)CC1CCCC1.

What is the InChIKey of N-[(2R)-1-[[(2S)-1-[[(2S)-1-cyclopentyl-3-oxopropan-2-yl]amino]-3-(4-methylsulfonylphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]oxane-4-carboxamide?

The InChIKey is HQQUASUCAYTCLT-OUOWLKGYSA-N. The full InChI is InChI=1S/C27H39N3O7S/c1-18(28-26(33)21-11-13-37-14-12-21)25(32)30-24(16-20-7-9-23(10-8-20)38(2,35)36)27(34)29-22(17-31)15-19-5-3-4-6-19/h7-10,17-19,21-22,24H,3-6,11-16H2,1-2H3,(H,28,33)(H,29,34)(H,30,32)/t18-,22+,24+/m1/s1.

What are the key properties of N-[(2R)-1-[[(2S)-1-[[(2S)-1-cyclopentyl-3-oxopropan-2-yl]amino]-3-(4-methylsulfonylphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]oxane-4-carboxamide?

N-[(2R)-1-[[(2S)-1-[[(2S)-1-cyclopentyl-3-oxopropan-2-yl]amino]-3-(4-methylsulfonylphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]oxane-4-carboxamide has a molecular weight of 549.69 g/mol, XLogP of 1.31, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-[[(2S)-1-[[(2S)-1-cyclopentyl-3-oxopropan-2-yl]amino]-3-(4-methylsulfonylphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]oxane-4-carboxamide is sourced from PubChem (CID 144719353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).