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

C31H34N6O8 — CID 44550723

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

benzyl N-[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-(furan-2-ylmethylamino)-4-oxobut-2-enoyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 44550723) has the molecular formula C31H34N6O8 and a molecular weight of 618.65 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-(furan-2-ylmethylamino)-4-oxobut-2-enoyl]hydrazinyl]-1-oxo-3-phenylpropan-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-(furan-2-ylmethylamino)-4-oxobut-2-enoyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
• PubChem CID: 44550723
• Molecular Formula: C31H34N6O8
• Molecular Weight: 618.65 g/mol
• Exact Mass: 618.24
• IUPAC Name: benzyl N-[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-(furan-2-ylmethylamino)-4-oxobut-2-enoyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
• SMILES: C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NN(CC(N)=O)C(=O)/C=C/C(=O)NCc1ccco1
• InChI: InChI=1S/C31H34N6O8/c1-21(34-31(43)45-20-23-11-6-3-7-12-23)29(41)35-25(17-22-9-4-2-5-10-22)30(42)36-37(19-26(32)38)28(40)15-14-27(39)33-18-24-13-8-16-44-24/h2-16,21,25H,17-20H2,1H3,(H2,32,38)(H,33,39)(H,34,43)(H,35,41)(H,36,42)/b15-14+/t21-,25-/m0/s1
• InChIKey: CCCURXONAAZVCE-QVSJGEDXSA-N
• XLogP: 0.84
• TPSA: 202.17 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.65
LogP ≤ 5	0.84
H-Bond Donors ≤ 5	5
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-(furan-2-ylmethylamino)-4-oxobut-2-enoyl]hydrazinyl]-1-oxo-3-phenylpropan-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-(furan-2-ylmethylamino)-4-oxobut-2-enoyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamate (CID 44550723) is benzyl N-[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-(furan-2-ylmethylamino)-4-oxobut-2-enoyl]hydrazinyl]-1-oxo-3-phenylpropan-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-(furan-2-ylmethylamino)-4-oxobut-2-enoyl]hydrazinyl]-1-oxo-3-phenylpropan-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-(furan-2-ylmethylamino)-4-oxobut-2-enoyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamate is C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NN(CC(N)=O)C(=O)/C=C/C(=O)NCc1ccco1.

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

The InChIKey is CCCURXONAAZVCE-QVSJGEDXSA-N. The full InChI is InChI=1S/C31H34N6O8/c1-21(34-31(43)45-20-23-11-6-3-7-12-23)29(41)35-25(17-22-9-4-2-5-10-22)30(42)36-37(19-26(32)38)28(40)15-14-27(39)33-18-24-13-8-16-44-24/h2-16,21,25H,17-20H2,1H3,(H2,32,38)(H,33,39)(H,34,43)(H,35,41)(H,36,42)/b15-14+/t21-,25-/m0/s1.

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

benzyl N-[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-(furan-2-ylmethylamino)-4-oxobut-2-enoyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 618.65 g/mol, XLogP of 0.84, 14 rotatable bonds, 5 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-(furan-2-ylmethylamino)-4-oxobut-2-enoyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 44550723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).