benzyl N-[(2S)-3-methyl-1-[[2-methyl-1-[[2-methyl-1-[[2-methyl-1-[[2-methyl-1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]carbamate

C32H50N6O7 — CID 139093360

About benzyl N-[(2S)-3-methyl-1-[[2-methyl-1-[[2-methyl-1-[[2-methyl-1-[[2-methyl-1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]carbamate

benzyl N-[(2S)-3-methyl-1-[[2-methyl-1-[[2-methyl-1-[[2-methyl-1-[[2-methyl-1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]carbamate (PubChem CID 139093360) has the molecular formula C32H50N6O7 and a molecular weight of 630.79 g/mol. Its IUPAC name is benzyl N-[(2S)-3-methyl-1-[[2-methyl-1-[[2-methyl-1-[[2-methyl-1-[[2-methyl-1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-3-methyl-1-[[2-methyl-1-[[2-methyl-1-[[2-methyl-1-[[2-methyl-1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]carbamate
• PubChem CID: 139093360
• Molecular Formula: C32H50N6O7
• Molecular Weight: 630.79 g/mol
• Exact Mass: 630.37
• IUPAC Name: benzyl N-[(2S)-3-methyl-1-[[2-methyl-1-[[2-methyl-1-[[2-methyl-1-[[2-methyl-1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]carbamate
• SMILES: C=CCNC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C
• InChI: InChI=1S/C32H50N6O7/c1-12-18-33-24(40)29(4,5)36-26(42)31(8,9)38-27(43)32(10,11)37-25(41)30(6,7)35-23(39)22(20(2)3)34-28(44)45-19-21-16-14-13-15-17-21/h12-17,20,22H,1,18-19H2,2-11H3,(H,33,40)(H,34,44)(H,35,39)(H,36,42)(H,37,41)(H,38,43)/t22-/m0/s1
• InChIKey: FRLOWRMLEAPZQQ-QFIPXVFZSA-N
• XLogP: 1.82
• TPSA: 183.83 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.79
LogP ≤ 5	1.82
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-3-methyl-1-[[2-methyl-1-[[2-methyl-1-[[2-methyl-1-[[2-methyl-1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2S)-3-methyl-1-[[2-methyl-1-[[2-methyl-1-[[2-methyl-1-[[2-methyl-1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]carbamate (CID 139093360) is benzyl N-[(2S)-3-methyl-1-[[2-methyl-1-[[2-methyl-1-[[2-methyl-1-[[2-methyl-1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2S)-3-methyl-1-[[2-methyl-1-[[2-methyl-1-[[2-methyl-1-[[2-methyl-1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2S)-3-methyl-1-[[2-methyl-1-[[2-methyl-1-[[2-methyl-1-[[2-methyl-1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]carbamate is C=CCNC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C.

What is the InChIKey of benzyl N-[(2S)-3-methyl-1-[[2-methyl-1-[[2-methyl-1-[[2-methyl-1-[[2-methyl-1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]carbamate?

The InChIKey is FRLOWRMLEAPZQQ-QFIPXVFZSA-N. The full InChI is InChI=1S/C32H50N6O7/c1-12-18-33-24(40)29(4,5)36-26(42)31(8,9)38-27(43)32(10,11)37-25(41)30(6,7)35-23(39)22(20(2)3)34-28(44)45-19-21-16-14-13-15-17-21/h12-17,20,22H,1,18-19H2,2-11H3,(H,33,40)(H,34,44)(H,35,39)(H,36,42)(H,37,41)(H,38,43)/t22-/m0/s1.

What are the key properties of benzyl N-[(2S)-3-methyl-1-[[2-methyl-1-[[2-methyl-1-[[2-methyl-1-[[2-methyl-1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]carbamate?

benzyl N-[(2S)-3-methyl-1-[[2-methyl-1-[[2-methyl-1-[[2-methyl-1-[[2-methyl-1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]carbamate has a molecular weight of 630.79 g/mol, XLogP of 1.82, 15 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-3-methyl-1-[[2-methyl-1-[[2-methyl-1-[[2-methyl-1-[[2-methyl-1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 139093360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).