benzyl N-[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-4-en-2-yl]amino]pentan-2-yl]amino]butan-2-yl]carbamate

C30H44N4O7 — CID 89275215

About benzyl N-[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-4-en-2-yl]amino]pentan-2-yl]amino]butan-2-yl]carbamate

benzyl N-[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-4-en-2-yl]amino]pentan-2-yl]amino]butan-2-yl]carbamate (PubChem CID 89275215) has the molecular formula C30H44N4O7 and a molecular weight of 572.70 g/mol. Its IUPAC name is benzyl N-[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-4-en-2-yl]amino]pentan-2-yl]amino]butan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-4-en-2-yl]amino]pentan-2-yl]amino]butan-2-yl]carbamate
• PubChem CID: 89275215
• Molecular Formula: C30H44N4O7
• Molecular Weight: 572.70 g/mol
• Exact Mass: 572.32
• IUPAC Name: benzyl N-[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-4-en-2-yl]amino]pentan-2-yl]amino]butan-2-yl]carbamate
• SMILES: C=CC(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CCC)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)OC(C)(C)C
• InChI: InChI=1S/C30H44N4O7/c1-7-12-22(27(37)33-23(24(35)8-2)17-21-15-16-31-26(21)36)32-28(38)25(19(3)41-30(4,5)6)34-29(39)40-18-20-13-10-9-11-14-20/h8-11,13-14,19,21-23,25H,2,7,12,15-18H2,1,3-6H3,(H,31,36)(H,32,38)(H,33,37)(H,34,39)/t19?,21-,22-,23-,25-/m0/s1
• InChIKey: HWRQFKYLGIVJJN-SPNCBHAUSA-N
• XLogP: 2.54
• TPSA: 151.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.70
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-4-en-2-yl]amino]pentan-2-yl]amino]butan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-4-en-2-yl]amino]pentan-2-yl]amino]butan-2-yl]carbamate (CID 89275215) is benzyl N-[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-4-en-2-yl]amino]pentan-2-yl]amino]butan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-4-en-2-yl]amino]pentan-2-yl]amino]butan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-4-en-2-yl]amino]pentan-2-yl]amino]butan-2-yl]carbamate is C=CC(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CCC)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)OC(C)(C)C.

What is the InChIKey of benzyl N-[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-4-en-2-yl]amino]pentan-2-yl]amino]butan-2-yl]carbamate?

The InChIKey is HWRQFKYLGIVJJN-SPNCBHAUSA-N. The full InChI is InChI=1S/C30H44N4O7/c1-7-12-22(27(37)33-23(24(35)8-2)17-21-15-16-31-26(21)36)32-28(38)25(19(3)41-30(4,5)6)34-29(39)40-18-20-13-10-9-11-14-20/h8-11,13-14,19,21-23,25H,2,7,12,15-18H2,1,3-6H3,(H,31,36)(H,32,38)(H,33,37)(H,34,39)/t19?,21-,22-,23-,25-/m0/s1.

What are the key properties of benzyl N-[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-4-en-2-yl]amino]pentan-2-yl]amino]butan-2-yl]carbamate?

benzyl N-[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-4-en-2-yl]amino]pentan-2-yl]amino]butan-2-yl]carbamate has a molecular weight of 572.70 g/mol, XLogP of 2.54, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-4-en-2-yl]amino]pentan-2-yl]amino]butan-2-yl]carbamate is sourced from PubChem (CID 89275215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).