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

C27H31FN6O7 — CID 24825278

IUPACbenzyl N-[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-[(4-fluorophenyl)methylamino]-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)NCc1ccc(F)cc1
InChIInChI=1S/C27H31FN6O7/c1-17(32-27(40)41-16-20-6-4-3-5-7-20)25(38)31-18(2)26(39)33-34(15-22(29)35)24(37)13-12-23(36)30-14-19-8-10-21(28)11-9-19/h3-13,17-18H,14-16H2,1-2H3,(H2,29,35)(H,30,36)(H,31,38)(H,32,40)(H,33,39)/b13-12+/t17-,18-/m0/s1
InChIKeyBPQRPTNHQBLSBD-IZGBJUCLSA-N
MW570.58 g/mol
LogP0.16
Rot. Bonds12

About benzyl N-[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-[(4-fluorophenyl)methylamino]-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-[(4-fluorophenyl)methylamino]-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 24825278) has the molecular formula C27H31FN6O7 and a molecular weight of 570.58 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-[(4-fluorophenyl)methylamino]-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-[(4-fluorophenyl)methylamino]-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
PubChem CID24825278
Molecular FormulaC27H31FN6O7
Molecular Weight570.58 g/mol
Exact Mass570.22
IUPAC Namebenzyl N-[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-[(4-fluorophenyl)methylamino]-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)NCc1ccc(F)cc1
InChIInChI=1S/C27H31FN6O7/c1-17(32-27(40)41-16-20-6-4-3-5-7-20)25(38)31-18(2)26(39)33-34(15-22(29)35)24(37)13-12-23(36)30-14-19-8-10-21(28)11-9-19/h3-13,17-18H,14-16H2,1-2H3,(H2,29,35)(H,30,36)(H,31,38)(H,32,40)(H,33,39)/b13-12+/t17-,18-/m0/s1
InChIKeyBPQRPTNHQBLSBD-IZGBJUCLSA-N
XLogP0.16
TPSA189.03 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.58
LogP ≤ 50.16
H-Bond Donors ≤ 55
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-[(4-fluorophenyl)methylamino]-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-[(4-fluorophenyl)methylamino]-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-[(4-fluorophenyl)methylamino]-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate (CID 24825278) is benzyl N-[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-[(4-fluorophenyl)methylamino]-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-[(4-fluorophenyl)methylamino]-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-[(4-fluorophenyl)methylamino]-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)NCc1ccc(F)cc1.
What is the InChIKey of benzyl N-[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-[(4-fluorophenyl)methylamino]-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is BPQRPTNHQBLSBD-IZGBJUCLSA-N. The full InChI is InChI=1S/C27H31FN6O7/c1-17(32-27(40)41-16-20-6-4-3-5-7-20)25(38)31-18(2)26(39)33-34(15-22(29)35)24(37)13-12-23(36)30-14-19-8-10-21(28)11-9-19/h3-13,17-18H,14-16H2,1-2H3,(H2,29,35)(H,30,36)(H,31,38)(H,32,40)(H,33,39)/b13-12+/t17-,18-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-[(4-fluorophenyl)methylamino]-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-[(4-fluorophenyl)methylamino]-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 570.58 g/mol, XLogP of 0.16, 12 rotatable bonds, 5 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-[(4-fluorophenyl)methylamino]-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 24825278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).