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

C21H42ClN3O — CID 126617158

IUPAC(1R,2S,5R)-N-[(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](CNC(=O)[C@@H]1C[C@H](C)CC[C@H]1C(C)C)CC(C)C)[C@H](C)N.Cl
InChIInChI=1S/C21H41N3O.ClH/c1-13(2)10-18(24-17(7)16(6)22)12-23-21(25)20-11-15(5)8-9-19(20)14(3)4;/h13-16,18-20,24H,7-12,22H2,1-6H3,(H,23,25);1H/t15-,16+,18+,19+,20-;/m1./s1
InChIKeyBPOJGFGPNMRFOW-KKPZWWNNSA-N
MW388.04 g/mol
LogP4.10
Rot. Bonds9

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

(1R,2S,5R)-N-[(2S)-2-[[(3S)-3-aminobut-1-en-2-yl]amino]-4-methylpentyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide;hydrochloride (PubChem CID 126617158) has the molecular formula C21H42ClN3O and a molecular weight of 388.04 g/mol. Its IUPAC name is (1R,2S,5R)-N-[(2S)-2-[[(3S)-3-aminobut-1-en-2-yl]amino]-4-methylpentyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide;hydrochloride.

Molecular Properties

Compound Name(1R,2S,5R)-N-[(2S)-2-[[(3S)-3-aminobut-1-en-2-yl]amino]-4-methylpentyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide;hydrochloride
PubChem CID126617158
Molecular FormulaC21H42ClN3O
Molecular Weight388.04 g/mol
Exact Mass387.30
IUPAC Name(1R,2S,5R)-N-[(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](CNC(=O)[C@@H]1C[C@H](C)CC[C@H]1C(C)C)CC(C)C)[C@H](C)N.Cl
InChIInChI=1S/C21H41N3O.ClH/c1-13(2)10-18(24-17(7)16(6)22)12-23-21(25)20-11-15(5)8-9-19(20)14(3)4;/h13-16,18-20,24H,7-12,22H2,1-6H3,(H,23,25);1H/t15-,16+,18+,19+,20-;/m1./s1
InChIKeyBPOJGFGPNMRFOW-KKPZWWNNSA-N
XLogP4.10
TPSA67.15 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 ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (1R,2S,5R)-N-[(2S)-2-[[(3S)-3-aminobut-1-en-2-yl]amino]-4-methylpentyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide;hydrochloride with MolForge

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Related Compounds

(1R,2S,5R)-N-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 126647509
[1-[[4-methyl-1-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]pentan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid
CID 126616761
(2S)-2-amino-N-[(4R)-6-methyl-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-1-oxoheptan-4-yl]propanamide;hydrochloride
CID 159636641
(1R,2S,5R)-N-ethyl-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 7168187
(1R)-N-ethyl-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 90384157
trans-(1R,2S)-N-ethyl-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 89464561
N-(6-aminohexyl)-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide;hydrochloride
CID 140775988
N-[2-[(2-aminoacetyl)amino]ethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 140775965
(1R,2S,5R)-N-[(4Z,6Z)-7-amino-3-methylidenehepta-4,6-dienyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 89213688
(2S)-N-[(3E)-2-amino-3-[(Z)-prop-1-enyl]hexa-3,5-dienyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 143527450
N-decyl-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 154148941
(1R,2S,5R)-N,5-dimethyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 58330084

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5R)-N-[(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 (1R,2S,5R)-N-[(2S)-2-[[(3S)-3-aminobut-1-en-2-yl]amino]-4-methylpentyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide;hydrochloride (CID 126617158) is (1R,2S,5R)-N-[(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 (1R,2S,5R)-N-[(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 (1R,2S,5R)-N-[(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](CNC(=O)[C@@H]1C[C@H](C)CC[C@H]1C(C)C)CC(C)C)[C@H](C)N.Cl.
What is the InChIKey of (1R,2S,5R)-N-[(2S)-2-[[(3S)-3-aminobut-1-en-2-yl]amino]-4-methylpentyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide;hydrochloride?
The InChIKey is BPOJGFGPNMRFOW-KKPZWWNNSA-N. The full InChI is InChI=1S/C21H41N3O.ClH/c1-13(2)10-18(24-17(7)16(6)22)12-23-21(25)20-11-15(5)8-9-19(20)14(3)4;/h13-16,18-20,24H,7-12,22H2,1-6H3,(H,23,25);1H/t15-,16+,18+,19+,20-;/m1./s1.
What are the key properties of (1R,2S,5R)-N-[(2S)-2-[[(3S)-3-aminobut-1-en-2-yl]amino]-4-methylpentyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide;hydrochloride?
(1R,2S,5R)-N-[(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 4.10, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5R)-N-[(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 126617158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).