N-[(2R)-1-oxo-3-phenyl-1-(1H-1,2,4-triazol-5-ylamino)propan-2-yl]-4-propan-2-ylcyclohexane-1-carboxamide

C21H29N5O2 — CID 71829750

IUPACN-[(2R)-1-oxo-3-phenyl-1-(1H-1,2,4-triazol-5-ylamino)propan-2-yl]-4-propan-2-ylcyclohexane-1-carboxamide
SMILESCC(C)C1CCC(C(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ncn[nH]2)CC1
InChIInChI=1S/C21H29N5O2/c1-14(2)16-8-10-17(11-9-16)19(27)24-18(12-15-6-4-3-5-7-15)20(28)25-21-22-13-23-26-21/h3-7,13-14,16-18H,8-12H2,1-2H3,(H,24,27)(H2,22,23,25,26,28)/t16?,17?,18-/m1/s1
InChIKeyJQHSGMZBUKVSBR-DAWZGUTISA-N
MW383.50 g/mol
LogP2.93
Rot. Bonds7

About N-[(2R)-1-oxo-3-phenyl-1-(1H-1,2,4-triazol-5-ylamino)propan-2-yl]-4-propan-2-ylcyclohexane-1-carboxamide

N-[(2R)-1-oxo-3-phenyl-1-(1H-1,2,4-triazol-5-ylamino)propan-2-yl]-4-propan-2-ylcyclohexane-1-carboxamide (PubChem CID 71829750) has the molecular formula C21H29N5O2 and a molecular weight of 383.50 g/mol. Its IUPAC name is N-[(2R)-1-oxo-3-phenyl-1-(1H-1,2,4-triazol-5-ylamino)propan-2-yl]-4-propan-2-ylcyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(2R)-1-oxo-3-phenyl-1-(1H-1,2,4-triazol-5-ylamino)propan-2-yl]-4-propan-2-ylcyclohexane-1-carboxamide
PubChem CID71829750
Molecular FormulaC21H29N5O2
Molecular Weight383.50 g/mol
Exact Mass383.23
IUPAC NameN-[(2R)-1-oxo-3-phenyl-1-(1H-1,2,4-triazol-5-ylamino)propan-2-yl]-4-propan-2-ylcyclohexane-1-carboxamide
SMILESCC(C)C1CCC(C(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ncn[nH]2)CC1
InChIInChI=1S/C21H29N5O2/c1-14(2)16-8-10-17(11-9-16)19(27)24-18(12-15-6-4-3-5-7-15)20(28)25-21-22-13-23-26-21/h3-7,13-14,16-18H,8-12H2,1-2H3,(H,24,27)(H2,22,23,25,26,28)/t16?,17?,18-/m1/s1
InChIKeyJQHSGMZBUKVSBR-DAWZGUTISA-N
XLogP2.93
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid;hydrochloride
CID 69408420
ethanol;(2R)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid
CID 68836892
N-[(2R)-1-oxo-3-phenyl-1-(pyridin-2-ylmethylamino)propan-2-yl]-4-propan-2-ylcyclohexane-1-carboxamide
CID 71691768
[(2S)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoyl] (2S)-2-amino-3-phenylpropanoate
CID 10139735
N-[(2S)-1-phenylpropan-2-yl]-4-propan-2-ylcyclohexane-1-carboxamide
CID 59422599
N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]cyclopropanecarboxamide
CID 54773713
N-[1-oxo-3-phenyl-1-(pyridin-3-ylmethylamino)propan-2-yl]-4-propan-2-ylcyclohexane-1-carboxamide
CID 78149656
N-[(2R)-1-[(1,1-dioxothiolan-3-yl)amino]-1-oxo-3-phenylpropan-2-yl]-4-propan-2-ylcyclohexane-1-carboxamide
CID 71829698
(2S)-4-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]butanoic acid
CID 142848800
N-[(2S)-3-naphthalen-2-yl-1-oxo-1-(propan-2-ylamino)propan-2-yl]-4-propan-2-ylcyclohexane-1-carboxamide
CID 172539665
N-[1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]cyclopropanecarboxamide
CID 42757519
trans-(1R,4R)-N-[(2R)-1-oxo-3-phenylpropan-2-yl]-4-propan-2-ylcycloheptane-1-carboxamide
CID 143582761

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-oxo-3-phenyl-1-(1H-1,2,4-triazol-5-ylamino)propan-2-yl]-4-propan-2-ylcyclohexane-1-carboxamide?
The IUPAC name of N-[(2R)-1-oxo-3-phenyl-1-(1H-1,2,4-triazol-5-ylamino)propan-2-yl]-4-propan-2-ylcyclohexane-1-carboxamide (CID 71829750) is N-[(2R)-1-oxo-3-phenyl-1-(1H-1,2,4-triazol-5-ylamino)propan-2-yl]-4-propan-2-ylcyclohexane-1-carboxamide.
What is the SMILES notation for N-[(2R)-1-oxo-3-phenyl-1-(1H-1,2,4-triazol-5-ylamino)propan-2-yl]-4-propan-2-ylcyclohexane-1-carboxamide?
The canonical SMILES for N-[(2R)-1-oxo-3-phenyl-1-(1H-1,2,4-triazol-5-ylamino)propan-2-yl]-4-propan-2-ylcyclohexane-1-carboxamide is CC(C)C1CCC(C(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ncn[nH]2)CC1.
What is the InChIKey of N-[(2R)-1-oxo-3-phenyl-1-(1H-1,2,4-triazol-5-ylamino)propan-2-yl]-4-propan-2-ylcyclohexane-1-carboxamide?
The InChIKey is JQHSGMZBUKVSBR-DAWZGUTISA-N. The full InChI is InChI=1S/C21H29N5O2/c1-14(2)16-8-10-17(11-9-16)19(27)24-18(12-15-6-4-3-5-7-15)20(28)25-21-22-13-23-26-21/h3-7,13-14,16-18H,8-12H2,1-2H3,(H,24,27)(H2,22,23,25,26,28)/t16?,17?,18-/m1/s1.
What are the key properties of N-[(2R)-1-oxo-3-phenyl-1-(1H-1,2,4-triazol-5-ylamino)propan-2-yl]-4-propan-2-ylcyclohexane-1-carboxamide?
N-[(2R)-1-oxo-3-phenyl-1-(1H-1,2,4-triazol-5-ylamino)propan-2-yl]-4-propan-2-ylcyclohexane-1-carboxamide has a molecular weight of 383.50 g/mol, XLogP of 2.93, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-oxo-3-phenyl-1-(1H-1,2,4-triazol-5-ylamino)propan-2-yl]-4-propan-2-ylcyclohexane-1-carboxamide is sourced from PubChem (CID 71829750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).