benzyl N-[(2S)-1-[[(2S)-1-[2-acetyl-2-(2-amino-2-oxoethyl)hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate

C18H25N5O6 — CID 126763741

IUPACbenzyl N-[(2S)-1-[[(2S)-1-[2-acetyl-2-(2-amino-2-oxoethyl)hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
SMILESCC(=O)N(CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OCc1ccccc1
InChIInChI=1S/C18H25N5O6/c1-11(21-18(28)29-10-14-7-5-4-6-8-14)16(26)20-12(2)17(27)22-23(13(3)24)9-15(19)25/h4-8,11-12H,9-10H2,1-3H3,(H2,19,25)(H,20,26)(H,21,28)(H,22,27)/t11-,12-/m0/s1
InChIKeyPFSCZEIUHDEKIM-RYUDHWBXSA-N
MW407.43 g/mol
LogP-0.83
Rot. Bonds8

About benzyl N-[(2S)-1-[[(2S)-1-[2-acetyl-2-(2-amino-2-oxoethyl)hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate

benzyl N-[(2S)-1-[[(2S)-1-[2-acetyl-2-(2-amino-2-oxoethyl)hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 126763741) has the molecular formula C18H25N5O6 and a molecular weight of 407.43 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(2S)-1-[2-acetyl-2-(2-amino-2-oxoethyl)hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[[(2S)-1-[2-acetyl-2-(2-amino-2-oxoethyl)hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
PubChem CID126763741
Molecular FormulaC18H25N5O6
Molecular Weight407.43 g/mol
Exact Mass407.18
IUPAC Namebenzyl N-[(2S)-1-[[(2S)-1-[2-acetyl-2-(2-amino-2-oxoethyl)hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
SMILESCC(=O)N(CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OCc1ccccc1
InChIInChI=1S/C18H25N5O6/c1-11(21-18(28)29-10-14-7-5-4-6-8-14)16(26)20-12(2)17(27)22-23(13(3)24)9-15(19)25/h4-8,11-12H,9-10H2,1-3H3,(H2,19,25)(H,20,26)(H,21,28)(H,22,27)/t11-,12-/m0/s1
InChIKeyPFSCZEIUHDEKIM-RYUDHWBXSA-N
XLogP-0.83
TPSA159.93 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 5-0.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[(2-amino-2-oxoethyl)-[2-[2-(phenylmethoxycarbonylamino)propanoylamino]propanoylamino]amino]-4-oxobut-2-enoate
CID 72787741
benzyl N-[1-[[1-[2-(2-amino-2-oxoethyl)-2-[(E)-3-pyridin-3-ylprop-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 11271921
benzyl N-[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-[benzyl(naphthalen-1-ylmethyl)amino]-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 24825293
benzyl N-[1-[[1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-[methyl(naphthalen-1-ylmethyl)amino]-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 11399355
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
benzyl N-[(2S)-1-(2,2-diphenylhydrazinyl)-1-oxopropan-2-yl]carbamate
CID 126005193
benzyl N-[(2S)-1-oxo-1-(1-phenylethylamino)propan-2-yl]carbamate
CID 18108336
benzyl N-(3-oxobutan-2-yl)carbamate
CID 18726564
benzyl N-[(2S)-3-oxobutan-2-yl]carbamate
CID 59895800
benzyl (2S,3R)-3-hydroxy-2-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]butanoate
CID 11827004
1,3-dichloropropan-2-one;(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 170987626
tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoate
CID 171782458

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-[2-acetyl-2-(2-amino-2-oxoethyl)hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-[2-acetyl-2-(2-amino-2-oxoethyl)hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate (CID 126763741) is benzyl N-[(2S)-1-[[(2S)-1-[2-acetyl-2-(2-amino-2-oxoethyl)hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[[(2S)-1-[2-acetyl-2-(2-amino-2-oxoethyl)hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[[(2S)-1-[2-acetyl-2-(2-amino-2-oxoethyl)hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate is CC(=O)N(CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-1-[[(2S)-1-[2-acetyl-2-(2-amino-2-oxoethyl)hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is PFSCZEIUHDEKIM-RYUDHWBXSA-N. The full InChI is InChI=1S/C18H25N5O6/c1-11(21-18(28)29-10-14-7-5-4-6-8-14)16(26)20-12(2)17(27)22-23(13(3)24)9-15(19)25/h4-8,11-12H,9-10H2,1-3H3,(H2,19,25)(H,20,26)(H,21,28)(H,22,27)/t11-,12-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[[(2S)-1-[2-acetyl-2-(2-amino-2-oxoethyl)hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
benzyl N-[(2S)-1-[[(2S)-1-[2-acetyl-2-(2-amino-2-oxoethyl)hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 407.43 g/mol, XLogP of -0.83, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[[(2S)-1-[2-acetyl-2-(2-amino-2-oxoethyl)hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 126763741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).