benzyl N-[(2S)-1-hydrazinyl-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate

C22H28N4O5 — CID 92526851

IUPACbenzyl N-[(2S)-1-hydrazinyl-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
SMILESNNC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C22H28N4O5/c23-26-20(27)19(25-22(29)31-16-18-11-5-2-6-12-18)13-7-8-14-24-21(28)30-15-17-9-3-1-4-10-17/h1-6,9-12,19H,7-8,13-16,23H2,(H,24,28)(H,25,29)(H,26,27)/t19-/m0/s1
InChIKeyUOFNQHCSYUXTKU-IBGZPJMESA-N
MW428.49 g/mol
LogP2.37
Rot. Bonds11

About benzyl N-[(2S)-1-hydrazinyl-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate

benzyl N-[(2S)-1-hydrazinyl-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate (PubChem CID 92526851) has the molecular formula C22H28N4O5 and a molecular weight of 428.49 g/mol. Its IUPAC name is benzyl N-[(2S)-1-hydrazinyl-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-hydrazinyl-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
PubChem CID92526851
Molecular FormulaC22H28N4O5
Molecular Weight428.49 g/mol
Exact Mass428.21
IUPAC Namebenzyl N-[(2S)-1-hydrazinyl-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
SMILESNNC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C22H28N4O5/c23-26-20(27)19(25-22(29)31-16-18-11-5-2-6-12-18)13-7-8-14-24-21(28)30-15-17-9-3-1-4-10-17/h1-6,9-12,19H,7-8,13-16,23H2,(H,24,28)(H,25,29)(H,26,27)/t19-/m0/s1
InChIKeyUOFNQHCSYUXTKU-IBGZPJMESA-N
XLogP2.37
TPSA131.78 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 52.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]methyl]carbamate
CID 10460790
methyl (2S)-2-[[(2S)-2-[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 129176054
benzyl N-[1-[[1-(2-aminoethylamino)-6-[2,6-bis(phenylmethoxycarbonylamino)hexanoylamino]-1-oxohexan-2-yl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
CID 141217073
2-hydroxyethyl (2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoate
CID 166903583
benzyl N-[(2S)-1-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylamino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
CID 166915980
methyl 2-[[2-[[(2R)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]acetyl]amino]acetate
CID 98141613
benzyl N-[(2S)-1-(4-acetylanilino)-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
CID 70792386
methyl (2S)-2-[[(2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 11991078
benzyl N-[(2S)-1-[4-(2-bromoacetyl)anilino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
CID 87207025
benzyl N-[(2S)-1-oxo-1-[4-(3-oxo-2,4,5-triphenylcyclopenta-1,4-dien-1-yl)anilino]-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
CID 101243996
2-[[(2R)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]-methylamino]acetic acid
CID 166903633
2-[[(1S)-1-carboxy-5-(phenylmethoxycarbonylamino)pentyl]amino]butanedioic acid
CID 159507037

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-hydrazinyl-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-hydrazinyl-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate (CID 92526851) is benzyl N-[(2S)-1-hydrazinyl-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-hydrazinyl-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-hydrazinyl-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate is NNC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-1-hydrazinyl-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate?
The InChIKey is UOFNQHCSYUXTKU-IBGZPJMESA-N. The full InChI is InChI=1S/C22H28N4O5/c23-26-20(27)19(25-22(29)31-16-18-11-5-2-6-12-18)13-7-8-14-24-21(28)30-15-17-9-3-1-4-10-17/h1-6,9-12,19H,7-8,13-16,23H2,(H,24,28)(H,25,29)(H,26,27)/t19-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-hydrazinyl-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate?
benzyl N-[(2S)-1-hydrazinyl-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate has a molecular weight of 428.49 g/mol, XLogP of 2.37, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-hydrazinyl-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate is sourced from PubChem (CID 92526851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).