(1-benzylcyclobutyl) N-[(2S)-1-[[(2S)-4-amino-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]sulfanylcarbamate

C26H38N4O6S — CID 156883700

About (1-benzylcyclobutyl) N-[(2S)-1-[[(2S)-4-amino-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]sulfanylcarbamate

(1-benzylcyclobutyl) N-[(2S)-1-[[(2S)-4-amino-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]sulfanylcarbamate (PubChem CID 156883700) has the molecular formula C26H38N4O6S and a molecular weight of 534.68 g/mol. Its IUPAC name is (1-benzylcyclobutyl) N-[(2S)-1-[[(2S)-4-amino-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]sulfanylcarbamate.

Molecular Properties

• Compound Name: (1-benzylcyclobutyl) N-[(2S)-1-[[(2S)-4-amino-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]sulfanylcarbamate
• PubChem CID: 156883700
• Molecular Formula: C26H38N4O6S
• Molecular Weight: 534.68 g/mol
• Exact Mass: 534.25
• IUPAC Name: (1-benzylcyclobutyl) N-[(2S)-1-[[(2S)-4-amino-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]sulfanylcarbamate
• SMILES: CC(C)C[C@H](SNC(=O)OC1(Cc2ccccc2)CCC1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)C(N)=O
• InChI: InChI=1S/C26H38N4O6S/c1-16(2)13-20(24(34)29-19(21(31)22(27)32)14-18-9-12-28-23(18)33)37-30-25(35)36-26(10-6-11-26)15-17-7-4-3-5-8-17/h3-5,7-8,16,18-21,31H,6,9-15H2,1-2H3,(H2,27,32)(H,28,33)(H,29,34)(H,30,35)/t18-,19-,20-,21?/m0/s1
• InChIKey: SRUSVZFKBDLKQZ-AVJWEPTDSA-N
• XLogP: 1.80
• TPSA: 159.85 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.68
LogP ≤ 5	1.80
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1-benzylcyclobutyl) N-[(2S)-1-[[(2S)-4-amino-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]sulfanylcarbamate?

The IUPAC name of (1-benzylcyclobutyl) N-[(2S)-1-[[(2S)-4-amino-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]sulfanylcarbamate (CID 156883700) is (1-benzylcyclobutyl) N-[(2S)-1-[[(2S)-4-amino-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]sulfanylcarbamate.

What is the SMILES notation for (1-benzylcyclobutyl) N-[(2S)-1-[[(2S)-4-amino-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]sulfanylcarbamate?

The canonical SMILES for (1-benzylcyclobutyl) N-[(2S)-1-[[(2S)-4-amino-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]sulfanylcarbamate is CC(C)C[C@H](SNC(=O)OC1(Cc2ccccc2)CCC1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)C(N)=O.

What is the InChIKey of (1-benzylcyclobutyl) N-[(2S)-1-[[(2S)-4-amino-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]sulfanylcarbamate?

The InChIKey is SRUSVZFKBDLKQZ-AVJWEPTDSA-N. The full InChI is InChI=1S/C26H38N4O6S/c1-16(2)13-20(24(34)29-19(21(31)22(27)32)14-18-9-12-28-23(18)33)37-30-25(35)36-26(10-6-11-26)15-17-7-4-3-5-8-17/h3-5,7-8,16,18-21,31H,6,9-15H2,1-2H3,(H2,27,32)(H,28,33)(H,29,34)(H,30,35)/t18-,19-,20-,21?/m0/s1.

What are the key properties of (1-benzylcyclobutyl) N-[(2S)-1-[[(2S)-4-amino-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]sulfanylcarbamate?

(1-benzylcyclobutyl) N-[(2S)-1-[[(2S)-4-amino-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]sulfanylcarbamate has a molecular weight of 534.68 g/mol, XLogP of 1.80, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1-benzylcyclobutyl) N-[(2S)-1-[[(2S)-4-amino-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]sulfanylcarbamate is sourced from PubChem (CID 156883700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).