N-[(2S)-1-(4-acetylanilino)-6-amino-1-oxohexan-2-yl]-4-(aminomethyl)cyclohexane-1-carboxamide

C22H34N4O3 — CID 15101684

IUPACN-[(2S)-1-(4-acetylanilino)-6-amino-1-oxohexan-2-yl]-4-(aminomethyl)cyclohexane-1-carboxamide
SMILESCC(=O)c1ccc(NC(=O)[C@H](CCCCN)NC(=O)C2CCC(CN)CC2)cc1
InChIInChI=1S/C22H34N4O3/c1-15(27)17-9-11-19(12-10-17)25-22(29)20(4-2-3-13-23)26-21(28)18-7-5-16(14-24)6-8-18/h9-12,16,18,20H,2-8,13-14,23-24H2,1H3,(H,25,29)(H,26,28)/t16?,18?,20-/m0/s1
InChIKeyGKBBYXYZZIENKS-NLPFYKDJSA-N
MW402.54 g/mol
LogP2.21
Rot. Bonds10

About N-[(2S)-1-(4-acetylanilino)-6-amino-1-oxohexan-2-yl]-4-(aminomethyl)cyclohexane-1-carboxamide

N-[(2S)-1-(4-acetylanilino)-6-amino-1-oxohexan-2-yl]-4-(aminomethyl)cyclohexane-1-carboxamide (PubChem CID 15101684) has the molecular formula C22H34N4O3 and a molecular weight of 402.54 g/mol. Its IUPAC name is N-[(2S)-1-(4-acetylanilino)-6-amino-1-oxohexan-2-yl]-4-(aminomethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-(4-acetylanilino)-6-amino-1-oxohexan-2-yl]-4-(aminomethyl)cyclohexane-1-carboxamide
PubChem CID15101684
Molecular FormulaC22H34N4O3
Molecular Weight402.54 g/mol
Exact Mass402.26
IUPAC NameN-[(2S)-1-(4-acetylanilino)-6-amino-1-oxohexan-2-yl]-4-(aminomethyl)cyclohexane-1-carboxamide
SMILESCC(=O)c1ccc(NC(=O)[C@H](CCCCN)NC(=O)C2CCC(CN)CC2)cc1
InChIInChI=1S/C22H34N4O3/c1-15(27)17-9-11-19(12-10-17)25-22(29)20(4-2-3-13-23)26-21(28)18-7-5-16(14-24)6-8-18/h9-12,16,18,20H,2-8,13-14,23-24H2,1H3,(H,25,29)(H,26,28)/t16?,18?,20-/m0/s1
InChIKeyGKBBYXYZZIENKS-NLPFYKDJSA-N
XLogP2.21
TPSA127.31 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 52.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(2S)-1-(4-acetylanilino)-6-amino-1-oxohexan-2-yl]-4-(aminomethyl)cyclohexane-1-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(4-acetylanilino)-6-amino-1-oxohexan-2-yl]-4-(aminomethyl)cyclohexane-1-carboxamide?
The IUPAC name of N-[(2S)-1-(4-acetylanilino)-6-amino-1-oxohexan-2-yl]-4-(aminomethyl)cyclohexane-1-carboxamide (CID 15101684) is N-[(2S)-1-(4-acetylanilino)-6-amino-1-oxohexan-2-yl]-4-(aminomethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for N-[(2S)-1-(4-acetylanilino)-6-amino-1-oxohexan-2-yl]-4-(aminomethyl)cyclohexane-1-carboxamide?
The canonical SMILES for N-[(2S)-1-(4-acetylanilino)-6-amino-1-oxohexan-2-yl]-4-(aminomethyl)cyclohexane-1-carboxamide is CC(=O)c1ccc(NC(=O)[C@H](CCCCN)NC(=O)C2CCC(CN)CC2)cc1.
What is the InChIKey of N-[(2S)-1-(4-acetylanilino)-6-amino-1-oxohexan-2-yl]-4-(aminomethyl)cyclohexane-1-carboxamide?
The InChIKey is GKBBYXYZZIENKS-NLPFYKDJSA-N. The full InChI is InChI=1S/C22H34N4O3/c1-15(27)17-9-11-19(12-10-17)25-22(29)20(4-2-3-13-23)26-21(28)18-7-5-16(14-24)6-8-18/h9-12,16,18,20H,2-8,13-14,23-24H2,1H3,(H,25,29)(H,26,28)/t16?,18?,20-/m0/s1.
What are the key properties of N-[(2S)-1-(4-acetylanilino)-6-amino-1-oxohexan-2-yl]-4-(aminomethyl)cyclohexane-1-carboxamide?
N-[(2S)-1-(4-acetylanilino)-6-amino-1-oxohexan-2-yl]-4-(aminomethyl)cyclohexane-1-carboxamide has a molecular weight of 402.54 g/mol, XLogP of 2.21, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(4-acetylanilino)-6-amino-1-oxohexan-2-yl]-4-(aminomethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 15101684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).