benzyl N-[(2S)-1-[[(2S)-4-methyl-1-[[(E,2S)-4-methyl-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]hex-4-en-2-yl]amino]-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate

C33H50N4O7 — CID 11308036

About benzyl N-[(2S)-1-[[(2S)-4-methyl-1-[[(E,2S)-4-methyl-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]hex-4-en-2-yl]amino]-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate

benzyl N-[(2S)-1-[[(2S)-4-methyl-1-[[(E,2S)-4-methyl-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]hex-4-en-2-yl]amino]-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate (PubChem CID 11308036) has the molecular formula C33H50N4O7 and a molecular weight of 614.78 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(2S)-4-methyl-1-[[(E,2S)-4-methyl-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]hex-4-en-2-yl]amino]-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-1-[[(2S)-4-methyl-1-[[(E,2S)-4-methyl-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]hex-4-en-2-yl]amino]-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate
• PubChem CID: 11308036
• Molecular Formula: C33H50N4O7
• Molecular Weight: 614.78 g/mol
• Exact Mass: 614.37
• IUPAC Name: benzyl N-[(2S)-1-[[(2S)-4-methyl-1-[[(E,2S)-4-methyl-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]hex-4-en-2-yl]amino]-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate
• SMILES: C/C=C(\C)C(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)OC(C)(C)C
• InChI: InChI=1S/C33H50N4O7/c1-9-21(4)28(38)25(18-24-15-16-34-29(24)39)35-30(40)26(17-20(2)3)36-31(41)27(22(5)44-33(6,7)8)37-32(42)43-19-23-13-11-10-12-14-23/h9-14,20,22,24-27H,15-19H2,1-8H3,(H,34,39)(H,35,40)(H,36,41)(H,37,42)/b21-9+/t22?,24-,25-,26-,27-/m0/s1
• InChIKey: ZUVJLHCAATYWRP-WXZONLCVSA-N
• XLogP: 3.56
• TPSA: 151.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.78
LogP ≤ 5	3.56
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)-1-[[(2S)-4-methyl-1-[[(E,2S)-4-methyl-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]hex-4-en-2-yl]amino]-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2S)-1-[[(2S)-4-methyl-1-[[(E,2S)-4-methyl-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]hex-4-en-2-yl]amino]-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate (CID 11308036) is benzyl N-[(2S)-1-[[(2S)-4-methyl-1-[[(E,2S)-4-methyl-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]hex-4-en-2-yl]amino]-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)-1-[[(2S)-4-methyl-1-[[(E,2S)-4-methyl-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]hex-4-en-2-yl]amino]-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2S)-1-[[(2S)-4-methyl-1-[[(E,2S)-4-methyl-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]hex-4-en-2-yl]amino]-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate is C/C=C(\C)C(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)OC(C)(C)C.

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

The InChIKey is ZUVJLHCAATYWRP-WXZONLCVSA-N. The full InChI is InChI=1S/C33H50N4O7/c1-9-21(4)28(38)25(18-24-15-16-34-29(24)39)35-30(40)26(17-20(2)3)36-31(41)27(22(5)44-33(6,7)8)37-32(42)43-19-23-13-11-10-12-14-23/h9-14,20,22,24-27H,15-19H2,1-8H3,(H,34,39)(H,35,40)(H,36,41)(H,37,42)/b21-9+/t22?,24-,25-,26-,27-/m0/s1.

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

benzyl N-[(2S)-1-[[(2S)-4-methyl-1-[[(E,2S)-4-methyl-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]hex-4-en-2-yl]amino]-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate has a molecular weight of 614.78 g/mol, XLogP of 3.56, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-1-[[(2S)-4-methyl-1-[[(E,2S)-4-methyl-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]hex-4-en-2-yl]amino]-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 11308036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).