benzyl N-[(2S)-1-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate

C27H35N5O4 — CID 71453980

IUPACbenzyl N-[(2S)-1-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate
SMILESC=CC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCN(c2ncccc2C)CC1
InChIInChI=1S/C27H35N5O4/c1-3-24(33)28-14-8-7-13-23(30-27(35)36-20-22-11-5-4-6-12-22)26(34)32-18-16-31(17-19-32)25-21(2)10-9-15-29-25/h3-6,9-12,15,23H,1,7-8,13-14,16-20H2,2H3,(H,28,33)(H,30,35)/t23-/m0/s1
InChIKeyBFMPBMIAPHFYPX-QHCPKHFHSA-N
MW493.61 g/mol
LogP2.81
Rot. Bonds11

About benzyl N-[(2S)-1-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate

benzyl N-[(2S)-1-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate (PubChem CID 71453980) has the molecular formula C27H35N5O4 and a molecular weight of 493.61 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate
PubChem CID71453980
Molecular FormulaC27H35N5O4
Molecular Weight493.61 g/mol
Exact Mass493.27
IUPAC Namebenzyl N-[(2S)-1-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate
SMILESC=CC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCN(c2ncccc2C)CC1
InChIInChI=1S/C27H35N5O4/c1-3-24(33)28-14-8-7-13-23(30-27(35)36-20-22-11-5-4-6-12-22)26(34)32-18-16-31(17-19-32)25-21(2)10-9-15-29-25/h3-6,9-12,15,23H,1,7-8,13-14,16-20H2,2H3,(H,28,33)(H,30,35)/t23-/m0/s1
InChIKeyBFMPBMIAPHFYPX-QHCPKHFHSA-N
XLogP2.81
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.61
LogP ≤ 52.81
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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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate (CID 71453980) is benzyl N-[(2S)-1-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate is C=CC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCN(c2ncccc2C)CC1.
What is the InChIKey of benzyl N-[(2S)-1-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate?
The InChIKey is BFMPBMIAPHFYPX-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H35N5O4/c1-3-24(33)28-14-8-7-13-23(30-27(35)36-20-22-11-5-4-6-12-22)26(34)32-18-16-31(17-19-32)25-21(2)10-9-15-29-25/h3-6,9-12,15,23H,1,7-8,13-14,16-20H2,2H3,(H,28,33)(H,30,35)/t23-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate?
benzyl N-[(2S)-1-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate has a molecular weight of 493.61 g/mol, XLogP of 2.81, 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-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate is sourced from PubChem (CID 71453980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).