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

C34H37FN6O7 — CID 24825290

IUPACbenzyl N-[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-[benzyl-[(4-fluorophenyl)methyl]amino]-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
SMILESC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)NN(CC(N)=O)C(=O)/C=C/C(=O)N(Cc1ccccc1)Cc1ccc(F)cc1
InChIInChI=1S/C34H37FN6O7/c1-23(38-34(47)48-22-27-11-7-4-8-12-27)32(45)37-24(2)33(46)39-41(21-29(36)42)31(44)18-17-30(43)40(19-25-9-5-3-6-10-25)20-26-13-15-28(35)16-14-26/h3-18,23-24H,19-22H2,1-2H3,(H2,36,42)(H,37,45)(H,38,47)(H,39,46)/b18-17+/t23-,24-/m0/s1
InChIKeyZQYYVWLNZSGDBY-GKIAHDCUSA-N
MW660.70 g/mol
LogP2.08
Rot. Bonds14

About benzyl N-[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-[benzyl-[(4-fluorophenyl)methyl]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-[benzyl-[(4-fluorophenyl)methyl]amino]-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 24825290) has the molecular formula C34H37FN6O7 and a molecular weight of 660.70 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-[benzyl-[(4-fluorophenyl)methyl]amino]-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-[benzyl-[(4-fluorophenyl)methyl]amino]-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
PubChem CID24825290
Molecular FormulaC34H37FN6O7
Molecular Weight660.70 g/mol
Exact Mass660.27
IUPAC Namebenzyl N-[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-[benzyl-[(4-fluorophenyl)methyl]amino]-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
SMILESC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)NN(CC(N)=O)C(=O)/C=C/C(=O)N(Cc1ccccc1)Cc1ccc(F)cc1
InChIInChI=1S/C34H37FN6O7/c1-23(38-34(47)48-22-27-11-7-4-8-12-27)32(45)37-24(2)33(46)39-41(21-29(36)42)31(44)18-17-30(43)40(19-25-9-5-3-6-10-25)20-26-13-15-28(35)16-14-26/h3-18,23-24H,19-22H2,1-2H3,(H2,36,42)(H,37,45)(H,38,47)(H,39,46)/b18-17+/t23-,24-/m0/s1
InChIKeyZQYYVWLNZSGDBY-GKIAHDCUSA-N
XLogP2.08
TPSA180.24 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500660.70
LogP ≤ 52.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze benzyl N-[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-[benzyl-[(4-fluorophenyl)methyl]amino]-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-[benzyl-[(4-fluorophenyl)methyl]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-[benzyl-[(4-fluorophenyl)methyl]amino]-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate (CID 24825290) is benzyl N-[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-[benzyl-[(4-fluorophenyl)methyl]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-[benzyl-[(4-fluorophenyl)methyl]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-[benzyl-[(4-fluorophenyl)methyl]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(Cc1ccccc1)Cc1ccc(F)cc1.
What is the InChIKey of benzyl N-[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-[benzyl-[(4-fluorophenyl)methyl]amino]-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is ZQYYVWLNZSGDBY-GKIAHDCUSA-N. The full InChI is InChI=1S/C34H37FN6O7/c1-23(38-34(47)48-22-27-11-7-4-8-12-27)32(45)37-24(2)33(46)39-41(21-29(36)42)31(44)18-17-30(43)40(19-25-9-5-3-6-10-25)20-26-13-15-28(35)16-14-26/h3-18,23-24H,19-22H2,1-2H3,(H2,36,42)(H,37,45)(H,38,47)(H,39,46)/b18-17+/t23-,24-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-[benzyl-[(4-fluorophenyl)methyl]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-[benzyl-[(4-fluorophenyl)methyl]amino]-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 660.70 g/mol, XLogP of 2.08, 14 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)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-[benzyl-[(4-fluorophenyl)methyl]amino]-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 24825290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).