benzyl N-[(2S)-1-oxo-6-(prop-2-enoylamino)-1-(4-pyridin-2-ylpiperazin-1-yl)hexan-2-yl]carbamate

C26H33N5O4 — CID 71459386

IUPACbenzyl N-[(2S)-1-oxo-6-(prop-2-enoylamino)-1-(4-pyridin-2-ylpiperazin-1-yl)hexan-2-yl]carbamate
SMILESC=CC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C26H33N5O4/c1-2-24(32)28-15-8-6-12-22(29-26(34)35-20-21-10-4-3-5-11-21)25(33)31-18-16-30(17-19-31)23-13-7-9-14-27-23/h2-5,7,9-11,13-14,22H,1,6,8,12,15-20H2,(H,28,32)(H,29,34)/t22-/m0/s1
InChIKeySGAVULBMEQPVHG-QFIPXVFZSA-N
MW479.58 g/mol
LogP2.50
Rot. Bonds11

About benzyl N-[(2S)-1-oxo-6-(prop-2-enoylamino)-1-(4-pyridin-2-ylpiperazin-1-yl)hexan-2-yl]carbamate

benzyl N-[(2S)-1-oxo-6-(prop-2-enoylamino)-1-(4-pyridin-2-ylpiperazin-1-yl)hexan-2-yl]carbamate (PubChem CID 71459386) has the molecular formula C26H33N5O4 and a molecular weight of 479.58 g/mol. Its IUPAC name is benzyl N-[(2S)-1-oxo-6-(prop-2-enoylamino)-1-(4-pyridin-2-ylpiperazin-1-yl)hexan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-oxo-6-(prop-2-enoylamino)-1-(4-pyridin-2-ylpiperazin-1-yl)hexan-2-yl]carbamate
PubChem CID71459386
Molecular FormulaC26H33N5O4
Molecular Weight479.58 g/mol
Exact Mass479.25
IUPAC Namebenzyl N-[(2S)-1-oxo-6-(prop-2-enoylamino)-1-(4-pyridin-2-ylpiperazin-1-yl)hexan-2-yl]carbamate
SMILESC=CC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C26H33N5O4/c1-2-24(32)28-15-8-6-12-22(29-26(34)35-20-21-10-4-3-5-11-21)25(33)31-18-16-30(17-19-31)23-13-7-9-14-27-23/h2-5,7,9-11,13-14,22H,1,6,8,12,15-20H2,(H,28,32)(H,29,34)/t22-/m0/s1
InChIKeySGAVULBMEQPVHG-QFIPXVFZSA-N
XLogP2.50
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[(2S)-1-oxo-1-piperidin-1-yl-6-(prop-2-enoylamino)hexan-2-yl]carbamate
CID 71459380
benzyl N-[1-[4-(2-chlorophenyl)piperazin-1-yl]-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate
CID 78074666
benzyl N-[(2S)-1-(4,4-difluoropiperidin-1-yl)-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate
CID 71459383
benzyl N-[(2S)-1-[4-(benzenesulfonylmethyl)piperazin-1-yl]-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate
CID 153299590
N-[1-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]benzamide
CID 78071993
N-[(2S)-1-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]naphthalene-2-carboxamide
CID 71459379
(2R)-N-[(2R)-7-amino-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)heptan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
CID 126498192
benzyl N-[(5S)-5-[[(2S)-2-amino-3-(3,5-dibromo-4-hydroxyphenyl)propanoyl]amino]-6-oxo-6-(4-pyridin-4-ylpiperazin-1-yl)hexyl]carbamate
CID 57027322
(2S)-6-[[(4S)-4-carboxy-4-(phenylmethoxycarbonylamino)butanoyl]amino]-2-(phenylmethoxycarbonylamino)hexanoic acid
CID 102295934
benzyl N-[(2R)-1-(4-benzylpiperidin-1-yl)-6-(3,3-dimethylbutanoylamino)-1-oxohexan-2-yl]carbamate
CID 93095595
benzyl N-[(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[(1-pyridin-2-ylpyrrolidin-3-yl)amino]pentyl]carbamate
CID 166376476
4-oxo-3-(phenylmethoxycarbonylamino)-4-pyrrolidin-1-ylbutanoic acid
CID 156690866

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-oxo-6-(prop-2-enoylamino)-1-(4-pyridin-2-ylpiperazin-1-yl)hexan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-oxo-6-(prop-2-enoylamino)-1-(4-pyridin-2-ylpiperazin-1-yl)hexan-2-yl]carbamate (CID 71459386) is benzyl N-[(2S)-1-oxo-6-(prop-2-enoylamino)-1-(4-pyridin-2-ylpiperazin-1-yl)hexan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-oxo-6-(prop-2-enoylamino)-1-(4-pyridin-2-ylpiperazin-1-yl)hexan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-oxo-6-(prop-2-enoylamino)-1-(4-pyridin-2-ylpiperazin-1-yl)hexan-2-yl]carbamate is C=CC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCN(c2ccccn2)CC1.
What is the InChIKey of benzyl N-[(2S)-1-oxo-6-(prop-2-enoylamino)-1-(4-pyridin-2-ylpiperazin-1-yl)hexan-2-yl]carbamate?
The InChIKey is SGAVULBMEQPVHG-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H33N5O4/c1-2-24(32)28-15-8-6-12-22(29-26(34)35-20-21-10-4-3-5-11-21)25(33)31-18-16-30(17-19-31)23-13-7-9-14-27-23/h2-5,7,9-11,13-14,22H,1,6,8,12,15-20H2,(H,28,32)(H,29,34)/t22-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-oxo-6-(prop-2-enoylamino)-1-(4-pyridin-2-ylpiperazin-1-yl)hexan-2-yl]carbamate?
benzyl N-[(2S)-1-oxo-6-(prop-2-enoylamino)-1-(4-pyridin-2-ylpiperazin-1-yl)hexan-2-yl]carbamate has a molecular weight of 479.58 g/mol, XLogP of 2.50, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-oxo-6-(prop-2-enoylamino)-1-(4-pyridin-2-ylpiperazin-1-yl)hexan-2-yl]carbamate is sourced from PubChem (CID 71459386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).