benzyl N-[(2S)-1-[[(2S)-1-[[carbamoyl-[(E)-4-[methyl(2-phenylethyl)amino]-4-oxobut-2-enoyl]amino]-methylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate

C29H36N6O7 — CID 68879739

About benzyl N-[(2S)-1-[[(2S)-1-[[carbamoyl-[(E)-4-[methyl(2-phenylethyl)amino]-4-oxobut-2-enoyl]amino]-methylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate

benzyl N-[(2S)-1-[[(2S)-1-[[carbamoyl-[(E)-4-[methyl(2-phenylethyl)amino]-4-oxobut-2-enoyl]amino]-methylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 68879739) has the molecular formula C29H36N6O7 and a molecular weight of 580.64 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(2S)-1-[[carbamoyl-[(E)-4-[methyl(2-phenylethyl)amino]-4-oxobut-2-enoyl]amino]-methylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-1-[[(2S)-1-[[carbamoyl-[(E)-4-[methyl(2-phenylethyl)amino]-4-oxobut-2-enoyl]amino]-methylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
• PubChem CID: 68879739
• Molecular Formula: C29H36N6O7
• Molecular Weight: 580.64 g/mol
• Exact Mass: 580.26
• IUPAC Name: benzyl N-[(2S)-1-[[(2S)-1-[[carbamoyl-[(E)-4-[methyl(2-phenylethyl)amino]-4-oxobut-2-enoyl]amino]-methylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
• SMILES: C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N(C)N(C(N)=O)C(=O)/C=C/C(=O)N(C)CCc1ccccc1
• InChI: InChI=1S/C29H36N6O7/c1-20(32-29(41)42-19-23-13-9-6-10-14-23)26(38)31-21(2)27(39)34(4)35(28(30)40)25(37)16-15-24(36)33(3)18-17-22-11-7-5-8-12-22/h5-16,20-21H,17-19H2,1-4H3,(H2,30,40)(H,31,38)(H,32,41)/b16-15+/t20-,21-/m0/s1
• InChIKey: MIKLPIRZSZKYAV-KUOZIZRBSA-N
• XLogP: 1.34
• TPSA: 171.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.64
LogP ≤ 5	1.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-[[carbamoyl-[(E)-4-[methyl(2-phenylethyl)amino]-4-oxobut-2-enoyl]amino]-methylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-[[carbamoyl-[(E)-4-[methyl(2-phenylethyl)amino]-4-oxobut-2-enoyl]amino]-methylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate (CID 68879739) is benzyl N-[(2S)-1-[[(2S)-1-[[carbamoyl-[(E)-4-[methyl(2-phenylethyl)amino]-4-oxobut-2-enoyl]amino]-methylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2S)-1-[[(2S)-1-[[carbamoyl-[(E)-4-[methyl(2-phenylethyl)amino]-4-oxobut-2-enoyl]amino]-methylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2S)-1-[[(2S)-1-[[carbamoyl-[(E)-4-[methyl(2-phenylethyl)amino]-4-oxobut-2-enoyl]amino]-methylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate is C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N(C)N(C(N)=O)C(=O)/C=C/C(=O)N(C)CCc1ccccc1.

What is the InChIKey of benzyl N-[(2S)-1-[[(2S)-1-[[carbamoyl-[(E)-4-[methyl(2-phenylethyl)amino]-4-oxobut-2-enoyl]amino]-methylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

The InChIKey is MIKLPIRZSZKYAV-KUOZIZRBSA-N. The full InChI is InChI=1S/C29H36N6O7/c1-20(32-29(41)42-19-23-13-9-6-10-14-23)26(38)31-21(2)27(39)34(4)35(28(30)40)25(37)16-15-24(36)33(3)18-17-22-11-7-5-8-12-22/h5-16,20-21H,17-19H2,1-4H3,(H2,30,40)(H,31,38)(H,32,41)/b16-15+/t20-,21-/m0/s1.

What are the key properties of benzyl N-[(2S)-1-[[(2S)-1-[[carbamoyl-[(E)-4-[methyl(2-phenylethyl)amino]-4-oxobut-2-enoyl]amino]-methylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

benzyl N-[(2S)-1-[[(2S)-1-[[carbamoyl-[(E)-4-[methyl(2-phenylethyl)amino]-4-oxobut-2-enoyl]amino]-methylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 580.64 g/mol, XLogP of 1.34, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-1-[[(2S)-1-[[carbamoyl-[(E)-4-[methyl(2-phenylethyl)amino]-4-oxobut-2-enoyl]amino]-methylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 68879739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).