benzyl N-[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-[methyl-[1-[methyl(2-phenylethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate

C39H47N7O8 — CID 24825299

About benzyl N-[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-[methyl-[1-[methyl(2-phenylethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate

benzyl N-[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-[methyl-[1-[methyl(2-phenylethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 24825299) has the molecular formula C39H47N7O8 and a molecular weight of 741.85 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-[methyl-[1-[methyl(2-phenylethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-[methyl-[1-[methyl(2-phenylethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
• PubChem CID: 24825299
• Molecular Formula: C39H47N7O8
• Molecular Weight: 741.85 g/mol
• Exact Mass: 741.35
• IUPAC Name: benzyl N-[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-[methyl-[1-[methyl(2-phenylethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobut-2-enoyl]hydrazinyl]-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)NN(CC(N)=O)C(=O)/C=C/C(=O)N(C)C(Cc1ccccc1)C(=O)N(C)CCc1ccccc1
• InChI: InChI=1S/C39H47N7O8/c1-27(42-39(53)54-26-31-18-12-7-13-19-31)36(50)41-28(2)37(51)43-46(25-33(40)47)35(49)21-20-34(48)45(4)32(24-30-16-10-6-11-17-30)38(52)44(3)23-22-29-14-8-5-9-15-29/h5-21,27-28,32H,22-26H2,1-4H3,(H2,40,47)(H,41,50)(H,42,53)(H,43,51)/b21-20+/t27-,28-,32?/m0/s1
• InChIKey: AQPJVUBLQGYXRV-SXDZMCIRSA-N
• XLogP: 1.48
• TPSA: 200.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	741.85
LogP ≤ 5	1.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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-[2-(2-amino-2-oxoethyl)-2-[(E)-4-[methyl-[1-[methyl(2-phenylethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-[methyl-[1-[methyl(2-phenylethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate (CID 24825299) is benzyl N-[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-[methyl-[1-[methyl(2-phenylethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-[methyl-[1-[methyl(2-phenylethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-[methyl-[1-[methyl(2-phenylethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobut-2-enoyl]hydrazinyl]-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)NN(CC(N)=O)C(=O)/C=C/C(=O)N(C)C(Cc1ccccc1)C(=O)N(C)CCc1ccccc1.

What is the InChIKey of benzyl N-[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-[methyl-[1-[methyl(2-phenylethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

The InChIKey is AQPJVUBLQGYXRV-SXDZMCIRSA-N. The full InChI is InChI=1S/C39H47N7O8/c1-27(42-39(53)54-26-31-18-12-7-13-19-31)36(50)41-28(2)37(51)43-46(25-33(40)47)35(49)21-20-34(48)45(4)32(24-30-16-10-6-11-17-30)38(52)44(3)23-22-29-14-8-5-9-15-29/h5-21,27-28,32H,22-26H2,1-4H3,(H2,40,47)(H,41,50)(H,42,53)(H,43,51)/b21-20+/t27-,28-,32?/m0/s1.

What are the key properties of benzyl N-[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-[methyl-[1-[methyl(2-phenylethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

benzyl N-[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-[methyl-[1-[methyl(2-phenylethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 741.85 g/mol, XLogP of 1.48, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-[methyl-[1-[methyl(2-phenylethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 24825299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).