(2S)-2-amino-N-[(1S,2R)-3-cyclohexyl-1-hydroxy-1-(1,3-thiazol-2-yl)propan-2-yl]-3-(1H-imidazol-5-yl)propanamide

C18H27N5O2S — CID 22843376

IUPAC(2S)-2-amino-N-[(1S,2R)-3-cyclohexyl-1-hydroxy-1-(1,3-thiazol-2-yl)propan-2-yl]-3-(1H-imidazol-5-yl)propanamide
SMILESN[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](CC1CCCCC1)[C@H](O)c1nccs1
InChIInChI=1S/C18H27N5O2S/c19-14(9-13-10-20-11-22-13)17(25)23-15(8-12-4-2-1-3-5-12)16(24)18-21-6-7-26-18/h6-7,10-12,14-16,24H,1-5,8-9,19H2,(H,20,22)(H,23,25)/t14-,15+,16-/m0/s1
InChIKeyUKGROOCQPFKWSZ-XHSDSOJGSA-N
MW377.51 g/mol
LogP1.92
Rot. Bonds8

About (2S)-2-amino-N-[(1S,2R)-3-cyclohexyl-1-hydroxy-1-(1,3-thiazol-2-yl)propan-2-yl]-3-(1H-imidazol-5-yl)propanamide

(2S)-2-amino-N-[(1S,2R)-3-cyclohexyl-1-hydroxy-1-(1,3-thiazol-2-yl)propan-2-yl]-3-(1H-imidazol-5-yl)propanamide (PubChem CID 22843376) has the molecular formula C18H27N5O2S and a molecular weight of 377.51 g/mol. Its IUPAC name is (2S)-2-amino-N-[(1S,2R)-3-cyclohexyl-1-hydroxy-1-(1,3-thiazol-2-yl)propan-2-yl]-3-(1H-imidazol-5-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(1S,2R)-3-cyclohexyl-1-hydroxy-1-(1,3-thiazol-2-yl)propan-2-yl]-3-(1H-imidazol-5-yl)propanamide
PubChem CID22843376
Molecular FormulaC18H27N5O2S
Molecular Weight377.51 g/mol
Exact Mass377.19
IUPAC Name(2S)-2-amino-N-[(1S,2R)-3-cyclohexyl-1-hydroxy-1-(1,3-thiazol-2-yl)propan-2-yl]-3-(1H-imidazol-5-yl)propanamide
SMILESN[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](CC1CCCCC1)[C@H](O)c1nccs1
InChIInChI=1S/C18H27N5O2S/c19-14(9-13-10-20-11-22-13)17(25)23-15(8-12-4-2-1-3-5-12)16(24)18-21-6-7-26-18/h6-7,10-12,14-16,24H,1-5,8-9,19H2,(H,20,22)(H,23,25)/t14-,15+,16-/m0/s1
InChIKeyUKGROOCQPFKWSZ-XHSDSOJGSA-N
XLogP1.92
TPSA116.92 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 51.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-amino-N-[(2S,3R,4S)-4-cyclobutyl-1-cyclohexyl-3,4-dihydroxybutan-2-yl]-3-(1H-imidazol-5-yl)propanamide
CID 54482293
(2S)-2-amino-N-[(2S,3R,4R)-1-cyclohexyl-3,4-dihydroxy-4-phenylbutan-2-yl]-3-(1H-imidazol-5-yl)propanamide
CID 54421383
[3-cyclohexyl-1-hydroxy-1-(1,3-thiazol-2-yl)propan-2-yl]carbamic acid
CID 19837941
tert-butyl N-[(2S)-1-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-[3-cyclohexyl-1-hydroxy-1-(1,3-thiazol-2-yl)propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 70054463
(2R)-2-amino-N-[1-[[(2S,3S,4S)-1-cyclohexyl-4-cyclopropyl-3,4-dihydroxybutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-phenylpropanamide
CID 67723315
tert-butyl (2R,3S)-3-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-cyclohexyl-2-hydroxy-2-(1,3-thiazol-2-yl)butanoate
CID 56979735
[3-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-2-oxopropyl]-(cyclohexylmethyl)-dihydroxyphosphanium
CID 90759191
benzyl N-[(2S)-1-[[(1R,2S)-3-cyclohexyl-1-(furan-2-yl)-1-hydroxypropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate
CID 70050624
(2S)-2-amino-N-[(3S,4R,5S)-2-cyclohexyl-4,5-dihydroxy-7-methyloctan-3-yl]-3-(1H-imidazol-5-yl)propanamide
CID 70049526
benzyl N-[(2S)-1-[[2-[[(1R,2S)-3-cyclohexyl-1-hydroxy-1-(1,3-thiazol-2-yl)propan-2-yl]amino]-1-(2-methylpropoxy)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 70041244
2-amino-3-(4-tert-butylsulfonylphenyl)-N-[1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-pyridin-2-yloxypentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]propanamide
CID 67852155
(3S,4S)-4-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-cyclohexyl-3-hydroxy-N-(2-methylpropyl)pentanamide
CID 70368972

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(1S,2R)-3-cyclohexyl-1-hydroxy-1-(1,3-thiazol-2-yl)propan-2-yl]-3-(1H-imidazol-5-yl)propanamide?
The IUPAC name of (2S)-2-amino-N-[(1S,2R)-3-cyclohexyl-1-hydroxy-1-(1,3-thiazol-2-yl)propan-2-yl]-3-(1H-imidazol-5-yl)propanamide (CID 22843376) is (2S)-2-amino-N-[(1S,2R)-3-cyclohexyl-1-hydroxy-1-(1,3-thiazol-2-yl)propan-2-yl]-3-(1H-imidazol-5-yl)propanamide.
What is the SMILES notation for (2S)-2-amino-N-[(1S,2R)-3-cyclohexyl-1-hydroxy-1-(1,3-thiazol-2-yl)propan-2-yl]-3-(1H-imidazol-5-yl)propanamide?
The canonical SMILES for (2S)-2-amino-N-[(1S,2R)-3-cyclohexyl-1-hydroxy-1-(1,3-thiazol-2-yl)propan-2-yl]-3-(1H-imidazol-5-yl)propanamide is N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](CC1CCCCC1)[C@H](O)c1nccs1.
What is the InChIKey of (2S)-2-amino-N-[(1S,2R)-3-cyclohexyl-1-hydroxy-1-(1,3-thiazol-2-yl)propan-2-yl]-3-(1H-imidazol-5-yl)propanamide?
The InChIKey is UKGROOCQPFKWSZ-XHSDSOJGSA-N. The full InChI is InChI=1S/C18H27N5O2S/c19-14(9-13-10-20-11-22-13)17(25)23-15(8-12-4-2-1-3-5-12)16(24)18-21-6-7-26-18/h6-7,10-12,14-16,24H,1-5,8-9,19H2,(H,20,22)(H,23,25)/t14-,15+,16-/m0/s1.
What are the key properties of (2S)-2-amino-N-[(1S,2R)-3-cyclohexyl-1-hydroxy-1-(1,3-thiazol-2-yl)propan-2-yl]-3-(1H-imidazol-5-yl)propanamide?
(2S)-2-amino-N-[(1S,2R)-3-cyclohexyl-1-hydroxy-1-(1,3-thiazol-2-yl)propan-2-yl]-3-(1H-imidazol-5-yl)propanamide has a molecular weight of 377.51 g/mol, XLogP of 1.92, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(1S,2R)-3-cyclohexyl-1-hydroxy-1-(1,3-thiazol-2-yl)propan-2-yl]-3-(1H-imidazol-5-yl)propanamide is sourced from PubChem (CID 22843376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).