1-[(2S)-2-[[(3S)-3-aminobut-1-en-2-yl]amino]-4-methylpentyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide;hydrochloride

C21H42ClN3O — CID 140775959

IUPAC1-[(2S)-2-[[(3S)-3-aminobut-1-en-2-yl]amino]-4-methylpentyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide;hydrochloride
SMILESC=C(N[C@@H](CC(C)C)CC1(C(N)=O)CC(C)CCC1C(C)C)[C@H](C)N.Cl
InChIInChI=1S/C21H41N3O.ClH/c1-13(2)10-18(24-17(7)16(6)22)12-21(20(23)25)11-15(5)8-9-19(21)14(3)4;/h13-16,18-19,24H,7-12,22H2,1-6H3,(H2,23,25);1H/t15?,16-,18-,19?,21?;/m0./s1
InChIKeyXAGVFMRUWDZVNY-QLOBZEBDSA-N
MW388.04 g/mol
LogP4.23
Rot. Bonds9

About 1-[(2S)-2-[[(3S)-3-aminobut-1-en-2-yl]amino]-4-methylpentyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide;hydrochloride

1-[(2S)-2-[[(3S)-3-aminobut-1-en-2-yl]amino]-4-methylpentyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide;hydrochloride (PubChem CID 140775959) has the molecular formula C21H42ClN3O and a molecular weight of 388.04 g/mol. Its IUPAC name is 1-[(2S)-2-[[(3S)-3-aminobut-1-en-2-yl]amino]-4-methylpentyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide;hydrochloride.

Molecular Properties

Compound Name1-[(2S)-2-[[(3S)-3-aminobut-1-en-2-yl]amino]-4-methylpentyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide;hydrochloride
PubChem CID140775959
Molecular FormulaC21H42ClN3O
Molecular Weight388.04 g/mol
Exact Mass387.30
IUPAC Name1-[(2S)-2-[[(3S)-3-aminobut-1-en-2-yl]amino]-4-methylpentyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide;hydrochloride
SMILESC=C(N[C@@H](CC(C)C)CC1(C(N)=O)CC(C)CCC1C(C)C)[C@H](C)N.Cl
InChIInChI=1S/C21H41N3O.ClH/c1-13(2)10-18(24-17(7)16(6)22)12-21(20(23)25)11-15(5)8-9-19(21)14(3)4;/h13-16,18-19,24H,7-12,22H2,1-6H3,(H2,23,25);1H/t15?,16-,18-,19?,21?;/m0./s1
InChIKeyXAGVFMRUWDZVNY-QLOBZEBDSA-N
XLogP4.23
TPSA81.14 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.04
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[[(3S)-3-aminobut-1-en-2-yl]amino]-4-methylpentyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide;hydrochloride?
The IUPAC name of 1-[(2S)-2-[[(3S)-3-aminobut-1-en-2-yl]amino]-4-methylpentyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide;hydrochloride (CID 140775959) is 1-[(2S)-2-[[(3S)-3-aminobut-1-en-2-yl]amino]-4-methylpentyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide;hydrochloride.
What is the SMILES notation for 1-[(2S)-2-[[(3S)-3-aminobut-1-en-2-yl]amino]-4-methylpentyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide;hydrochloride?
The canonical SMILES for 1-[(2S)-2-[[(3S)-3-aminobut-1-en-2-yl]amino]-4-methylpentyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide;hydrochloride is C=C(N[C@@H](CC(C)C)CC1(C(N)=O)CC(C)CCC1C(C)C)[C@H](C)N.Cl.
What is the InChIKey of 1-[(2S)-2-[[(3S)-3-aminobut-1-en-2-yl]amino]-4-methylpentyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide;hydrochloride?
The InChIKey is XAGVFMRUWDZVNY-QLOBZEBDSA-N. The full InChI is InChI=1S/C21H41N3O.ClH/c1-13(2)10-18(24-17(7)16(6)22)12-21(20(23)25)11-15(5)8-9-19(21)14(3)4;/h13-16,18-19,24H,7-12,22H2,1-6H3,(H2,23,25);1H/t15?,16-,18-,19?,21?;/m0./s1.
What are the key properties of 1-[(2S)-2-[[(3S)-3-aminobut-1-en-2-yl]amino]-4-methylpentyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide;hydrochloride?
1-[(2S)-2-[[(3S)-3-aminobut-1-en-2-yl]amino]-4-methylpentyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide;hydrochloride has a molecular weight of 388.04 g/mol, XLogP of 4.23, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[[(3S)-3-aminobut-1-en-2-yl]amino]-4-methylpentyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide;hydrochloride is sourced from PubChem (CID 140775959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).