N-[(3E,5E)-6-amino-6-[[(2S)-2-ethoxypropyl]amino]hexa-1,3,5-trien-3-yl]-4-(propan-2-ylsulfanylamino)cyclohexane-1-carboxamide

C21H38N4O2S — CID 89154118

IUPACN-[(3E,5E)-6-amino-6-[[(2S)-2-ethoxypropyl]amino]hexa-1,3,5-trien-3-yl]-4-(propan-2-ylsulfanylamino)cyclohexane-1-carboxamide
SMILESC=C/C(=C\C=C(/N)NC[C@H](C)OCC)NC(=O)C1CCC(NSC(C)C)CC1
InChIInChI=1S/C21H38N4O2S/c1-6-18(12-13-20(22)23-14-16(5)27-7-2)24-21(26)17-8-10-19(11-9-17)25-28-15(3)4/h6,12-13,15-17,19,23,25H,1,7-11,14,22H2,2-5H3,(H,24,26)/b18-12+,20-13+/t16-,17?,19?/m0/s1
InChIKeyAMLAIHATZCKXIM-QFOQQQDVSA-N
MW410.63 g/mol
LogP3.19
Rot. Bonds12

About N-[(3E,5E)-6-amino-6-[[(2S)-2-ethoxypropyl]amino]hexa-1,3,5-trien-3-yl]-4-(propan-2-ylsulfanylamino)cyclohexane-1-carboxamide

N-[(3E,5E)-6-amino-6-[[(2S)-2-ethoxypropyl]amino]hexa-1,3,5-trien-3-yl]-4-(propan-2-ylsulfanylamino)cyclohexane-1-carboxamide (PubChem CID 89154118) has the molecular formula C21H38N4O2S and a molecular weight of 410.63 g/mol. Its IUPAC name is N-[(3E,5E)-6-amino-6-[[(2S)-2-ethoxypropyl]amino]hexa-1,3,5-trien-3-yl]-4-(propan-2-ylsulfanylamino)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(3E,5E)-6-amino-6-[[(2S)-2-ethoxypropyl]amino]hexa-1,3,5-trien-3-yl]-4-(propan-2-ylsulfanylamino)cyclohexane-1-carboxamide
PubChem CID89154118
Molecular FormulaC21H38N4O2S
Molecular Weight410.63 g/mol
Exact Mass410.27
IUPAC NameN-[(3E,5E)-6-amino-6-[[(2S)-2-ethoxypropyl]amino]hexa-1,3,5-trien-3-yl]-4-(propan-2-ylsulfanylamino)cyclohexane-1-carboxamide
SMILESC=C/C(=C\C=C(/N)NC[C@H](C)OCC)NC(=O)C1CCC(NSC(C)C)CC1
InChIInChI=1S/C21H38N4O2S/c1-6-18(12-13-20(22)23-14-16(5)27-7-2)24-21(26)17-8-10-19(11-9-17)25-28-15(3)4/h6,12-13,15-17,19,23,25H,1,7-11,14,22H2,2-5H3,(H,24,26)/b18-12+,20-13+/t16-,17?,19?/m0/s1
InChIKeyAMLAIHATZCKXIM-QFOQQQDVSA-N
XLogP3.19
TPSA88.41 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.63
LogP ≤ 53.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[(3E,5E)-6-amino-6-[[(2S)-2-ethoxypropyl]amino]hexa-1,3,5-trien-3-yl]-4-(propan-2-ylsulfanylamino)cyclohexane-1-carboxamide with MolForge

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Related Compounds

N-[(2E,4Z)-6-(2,6-dimethylmorpholin-4-yl)hexa-2,4-dien-3-yl]-4-(methylamino)cyclohexane-1-carboxamide
CID 89214832
4-amino-N-[(3E,5E)-6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]hepta-1,3,5-trien-3-yl]cyclohexane-1-carboxamide
CID 89215136

Frequently Asked Questions

What is the IUPAC name of N-[(3E,5E)-6-amino-6-[[(2S)-2-ethoxypropyl]amino]hexa-1,3,5-trien-3-yl]-4-(propan-2-ylsulfanylamino)cyclohexane-1-carboxamide?
The IUPAC name of N-[(3E,5E)-6-amino-6-[[(2S)-2-ethoxypropyl]amino]hexa-1,3,5-trien-3-yl]-4-(propan-2-ylsulfanylamino)cyclohexane-1-carboxamide (CID 89154118) is N-[(3E,5E)-6-amino-6-[[(2S)-2-ethoxypropyl]amino]hexa-1,3,5-trien-3-yl]-4-(propan-2-ylsulfanylamino)cyclohexane-1-carboxamide.
What is the SMILES notation for N-[(3E,5E)-6-amino-6-[[(2S)-2-ethoxypropyl]amino]hexa-1,3,5-trien-3-yl]-4-(propan-2-ylsulfanylamino)cyclohexane-1-carboxamide?
The canonical SMILES for N-[(3E,5E)-6-amino-6-[[(2S)-2-ethoxypropyl]amino]hexa-1,3,5-trien-3-yl]-4-(propan-2-ylsulfanylamino)cyclohexane-1-carboxamide is C=C/C(=C\C=C(/N)NC[C@H](C)OCC)NC(=O)C1CCC(NSC(C)C)CC1.
What is the InChIKey of N-[(3E,5E)-6-amino-6-[[(2S)-2-ethoxypropyl]amino]hexa-1,3,5-trien-3-yl]-4-(propan-2-ylsulfanylamino)cyclohexane-1-carboxamide?
The InChIKey is AMLAIHATZCKXIM-QFOQQQDVSA-N. The full InChI is InChI=1S/C21H38N4O2S/c1-6-18(12-13-20(22)23-14-16(5)27-7-2)24-21(26)17-8-10-19(11-9-17)25-28-15(3)4/h6,12-13,15-17,19,23,25H,1,7-11,14,22H2,2-5H3,(H,24,26)/b18-12+,20-13+/t16-,17?,19?/m0/s1.
What are the key properties of N-[(3E,5E)-6-amino-6-[[(2S)-2-ethoxypropyl]amino]hexa-1,3,5-trien-3-yl]-4-(propan-2-ylsulfanylamino)cyclohexane-1-carboxamide?
N-[(3E,5E)-6-amino-6-[[(2S)-2-ethoxypropyl]amino]hexa-1,3,5-trien-3-yl]-4-(propan-2-ylsulfanylamino)cyclohexane-1-carboxamide has a molecular weight of 410.63 g/mol, XLogP of 3.19, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3E,5E)-6-amino-6-[[(2S)-2-ethoxypropyl]amino]hexa-1,3,5-trien-3-yl]-4-(propan-2-ylsulfanylamino)cyclohexane-1-carboxamide is sourced from PubChem (CID 89154118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).