benzyl N-[(2S,3R)-1-[[(2S)-1-[[(2S,3S)-5-cyclopropyl-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-3-sulfanylpentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate

C34H52N4O7S — CID 25113619

About benzyl N-[(2S,3R)-1-[[(2S)-1-[[(2S,3S)-5-cyclopropyl-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-3-sulfanylpentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate

benzyl N-[(2S,3R)-1-[[(2S)-1-[[(2S,3S)-5-cyclopropyl-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-3-sulfanylpentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate (PubChem CID 25113619) has the molecular formula C34H52N4O7S and a molecular weight of 660.88 g/mol. Its IUPAC name is benzyl N-[(2S,3R)-1-[[(2S)-1-[[(2S,3S)-5-cyclopropyl-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-3-sulfanylpentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S,3R)-1-[[(2S)-1-[[(2S,3S)-5-cyclopropyl-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-3-sulfanylpentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate
• PubChem CID: 25113619
• Molecular Formula: C34H52N4O7S
• Molecular Weight: 660.88 g/mol
• Exact Mass: 660.36
• IUPAC Name: benzyl N-[(2S,3R)-1-[[(2S)-1-[[(2S,3S)-5-cyclopropyl-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-3-sulfanylpentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate
• SMILES: CC(C)C[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)[C@@H](C)OC(C)(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)[C@@H](S)CC(=O)C1CC1
• InChI: InChI=1S/C34H52N4O7S/c1-20(2)16-26(31(41)36-25(17-24-14-15-35-30(24)40)28(46)18-27(39)23-12-13-23)37-32(42)29(21(3)45-34(4,5)6)38-33(43)44-19-22-10-8-7-9-11-22/h7-11,20-21,23-26,28-29,46H,12-19H2,1-6H3,(H,35,40)(H,36,41)(H,37,42)(H,38,43)/t21-,24+,25+,26+,28+,29+/m1/s1
• InChIKey: BPIDCVZDZNWNIV-LRSJAHTPSA-N
• XLogP: 3.69
• TPSA: 151.93 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	660.88
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S,3R)-1-[[(2S)-1-[[(2S,3S)-5-cyclopropyl-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-3-sulfanylpentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2S,3R)-1-[[(2S)-1-[[(2S,3S)-5-cyclopropyl-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-3-sulfanylpentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate (CID 25113619) is benzyl N-[(2S,3R)-1-[[(2S)-1-[[(2S,3S)-5-cyclopropyl-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-3-sulfanylpentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2S,3R)-1-[[(2S)-1-[[(2S,3S)-5-cyclopropyl-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-3-sulfanylpentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2S,3R)-1-[[(2S)-1-[[(2S,3S)-5-cyclopropyl-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-3-sulfanylpentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate is CC(C)C[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)[C@@H](C)OC(C)(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)[C@@H](S)CC(=O)C1CC1.

What is the InChIKey of benzyl N-[(2S,3R)-1-[[(2S)-1-[[(2S,3S)-5-cyclopropyl-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-3-sulfanylpentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate?

The InChIKey is BPIDCVZDZNWNIV-LRSJAHTPSA-N. The full InChI is InChI=1S/C34H52N4O7S/c1-20(2)16-26(31(41)36-25(17-24-14-15-35-30(24)40)28(46)18-27(39)23-12-13-23)37-32(42)29(21(3)45-34(4,5)6)38-33(43)44-19-22-10-8-7-9-11-22/h7-11,20-21,23-26,28-29,46H,12-19H2,1-6H3,(H,35,40)(H,36,41)(H,37,42)(H,38,43)/t21-,24+,25+,26+,28+,29+/m1/s1.

What are the key properties of benzyl N-[(2S,3R)-1-[[(2S)-1-[[(2S,3S)-5-cyclopropyl-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-3-sulfanylpentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate?

benzyl N-[(2S,3R)-1-[[(2S)-1-[[(2S,3S)-5-cyclopropyl-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-3-sulfanylpentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate has a molecular weight of 660.88 g/mol, XLogP of 3.69, 17 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S,3R)-1-[[(2S)-1-[[(2S,3S)-5-cyclopropyl-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-3-sulfanylpentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 25113619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).