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

C28H35N3O4 — CID 71455725

IUPACbenzyl N-[(2S)-1-oxo-1-(4-phenylpiperidin-1-yl)-6-(prop-2-enoylamino)hexan-2-yl]carbamate
SMILESC=CC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCC(c2ccccc2)CC1
InChIInChI=1S/C28H35N3O4/c1-2-26(32)29-18-10-9-15-25(30-28(34)35-21-22-11-5-3-6-12-22)27(33)31-19-16-24(17-20-31)23-13-7-4-8-14-23/h2-8,11-14,24-25H,1,9-10,15-21H2,(H,29,32)(H,30,34)/t25-/m0/s1
InChIKeyKIXPGDKIFBCUEN-VWLOTQADSA-N
MW477.61 g/mol
LogP4.16
Rot. Bonds11

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

benzyl N-[(2S)-1-oxo-1-(4-phenylpiperidin-1-yl)-6-(prop-2-enoylamino)hexan-2-yl]carbamate (PubChem CID 71455725) has the molecular formula C28H35N3O4 and a molecular weight of 477.61 g/mol. Its IUPAC name is benzyl N-[(2S)-1-oxo-1-(4-phenylpiperidin-1-yl)-6-(prop-2-enoylamino)hexan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-oxo-1-(4-phenylpiperidin-1-yl)-6-(prop-2-enoylamino)hexan-2-yl]carbamate
PubChem CID71455725
Molecular FormulaC28H35N3O4
Molecular Weight477.61 g/mol
Exact Mass477.26
IUPAC Namebenzyl N-[(2S)-1-oxo-1-(4-phenylpiperidin-1-yl)-6-(prop-2-enoylamino)hexan-2-yl]carbamate
SMILESC=CC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCC(c2ccccc2)CC1
InChIInChI=1S/C28H35N3O4/c1-2-26(32)29-18-10-9-15-25(30-28(34)35-21-22-11-5-3-6-12-22)27(33)31-19-16-24(17-20-31)23-13-7-4-8-14-23/h2-8,11-14,24-25H,1,9-10,15-21H2,(H,29,32)(H,30,34)/t25-/m0/s1
InChIKeyKIXPGDKIFBCUEN-VWLOTQADSA-N
XLogP4.16
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.61
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze benzyl N-[(2S)-1-oxo-1-(4-phenylpiperidin-1-yl)-6-(prop-2-enoylamino)hexan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

MG-132
CID 462382
Mdl-28170
CID 72430
Calpeptin
CID 73364
Mdl 201053
CID 122019
AK 295
CID 183798
MG-115
CID 9868928
MG-262
CID 490002
2-Benzyloxycarbonylamino-3-{[(R)-1-(3-piperidin-4-yl-propionyl)-piperidine-3-carbonyl]-amino}-propionic acid
CID 44322318
Tl-3-093
CID 444425
(1-(1-Methyl-4,5-Dioxo-Pent-2-Enylcarbamoyl)-2-Phenyl-Ethyl)-Carbamic Acid Benzyl Ester
CID 5287438
N-((Phenylmethoxy)carbonyl)-L-phenylalanyl-L-phenylalanine
CID 114619
Z-Phe-Leu-OH
CID 7272330

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-oxo-1-(4-phenylpiperidin-1-yl)-6-(prop-2-enoylamino)hexan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-oxo-1-(4-phenylpiperidin-1-yl)-6-(prop-2-enoylamino)hexan-2-yl]carbamate (CID 71455725) is benzyl N-[(2S)-1-oxo-1-(4-phenylpiperidin-1-yl)-6-(prop-2-enoylamino)hexan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-oxo-1-(4-phenylpiperidin-1-yl)-6-(prop-2-enoylamino)hexan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-oxo-1-(4-phenylpiperidin-1-yl)-6-(prop-2-enoylamino)hexan-2-yl]carbamate is C=CC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCC(c2ccccc2)CC1.
What is the InChIKey of benzyl N-[(2S)-1-oxo-1-(4-phenylpiperidin-1-yl)-6-(prop-2-enoylamino)hexan-2-yl]carbamate?
The InChIKey is KIXPGDKIFBCUEN-VWLOTQADSA-N. The full InChI is InChI=1S/C28H35N3O4/c1-2-26(32)29-18-10-9-15-25(30-28(34)35-21-22-11-5-3-6-12-22)27(33)31-19-16-24(17-20-31)23-13-7-4-8-14-23/h2-8,11-14,24-25H,1,9-10,15-21H2,(H,29,32)(H,30,34)/t25-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-oxo-1-(4-phenylpiperidin-1-yl)-6-(prop-2-enoylamino)hexan-2-yl]carbamate?
benzyl N-[(2S)-1-oxo-1-(4-phenylpiperidin-1-yl)-6-(prop-2-enoylamino)hexan-2-yl]carbamate has a molecular weight of 477.61 g/mol, XLogP of 4.16, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-oxo-1-(4-phenylpiperidin-1-yl)-6-(prop-2-enoylamino)hexan-2-yl]carbamate is sourced from PubChem (CID 71455725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).