(2S)-2-amino-N-[(2S,3R,4R)-1-cyclohexyl-3,4-dihydroxy-4-phenylbutan-2-yl]-3-(1H-imidazol-5-yl)propanamide

C22H32N4O3 — CID 54421383

IUPAC(2S)-2-amino-N-[(2S,3R,4R)-1-cyclohexyl-3,4-dihydroxy-4-phenylbutan-2-yl]-3-(1H-imidazol-5-yl)propanamide
SMILESN[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@H](O)c1ccccc1
InChIInChI=1S/C22H32N4O3/c23-18(12-17-13-24-14-25-17)22(29)26-19(11-15-7-3-1-4-8-15)21(28)20(27)16-9-5-2-6-10-16/h2,5-6,9-10,13-15,18-21,27-28H,1,3-4,7-8,11-12,23H2,(H,24,25)(H,26,29)/t18-,19-,20+,21+/m0/s1
InChIKeyWBAUBCVUGACKBC-UWHLTILDSA-N
MW400.52 g/mol
LogP1.83
Rot. Bonds9

About (2S)-2-amino-N-[(2S,3R,4R)-1-cyclohexyl-3,4-dihydroxy-4-phenylbutan-2-yl]-3-(1H-imidazol-5-yl)propanamide

(2S)-2-amino-N-[(2S,3R,4R)-1-cyclohexyl-3,4-dihydroxy-4-phenylbutan-2-yl]-3-(1H-imidazol-5-yl)propanamide (PubChem CID 54421383) has the molecular formula C22H32N4O3 and a molecular weight of 400.52 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2S,3R,4R)-1-cyclohexyl-3,4-dihydroxy-4-phenylbutan-2-yl]-3-(1H-imidazol-5-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(2S,3R,4R)-1-cyclohexyl-3,4-dihydroxy-4-phenylbutan-2-yl]-3-(1H-imidazol-5-yl)propanamide
PubChem CID54421383
Molecular FormulaC22H32N4O3
Molecular Weight400.52 g/mol
Exact Mass400.25
IUPAC Name(2S)-2-amino-N-[(2S,3R,4R)-1-cyclohexyl-3,4-dihydroxy-4-phenylbutan-2-yl]-3-(1H-imidazol-5-yl)propanamide
SMILESN[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@H](O)c1ccccc1
InChIInChI=1S/C22H32N4O3/c23-18(12-17-13-24-14-25-17)22(29)26-19(11-15-7-3-1-4-8-15)21(28)20(27)16-9-5-2-6-10-16/h2,5-6,9-10,13-15,18-21,27-28H,1,3-4,7-8,11-12,23H2,(H,24,25)(H,26,29)/t18-,19-,20+,21+/m0/s1
InChIKeyWBAUBCVUGACKBC-UWHLTILDSA-N
XLogP1.83
TPSA124.26 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 51.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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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
(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
(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
(2S)-2-benzyl-3-tert-butylsulfonyl-N-[(2S)-1-[[(2S,3R,4R)-1-cyclohexyl-3,4-dihydroxy-4-phenylbutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]propanamide
CID 22845071
2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-4-cyclopropyl-3,4-dihydroxybutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-phenylpropanamide
CID 22879321
2-amino-N-[(2S)-1-[[(2S)-1-[[(2S,3R,4R,5R)-1-cyclohexyl-3,4,5,6-tetrahydroxyhexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-methylbutanamide
CID 67863708
(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
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
N-[(2S)-1-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]cyclohexanecarboxamide
CID 14212950
[3-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-2-oxopropyl]-(cyclohexylmethyl)-dihydroxyphosphanium
CID 90759191
(2S)-2-amino-N-[(3S,4R,5S)-2-cyclohexyl-4,5-dihydroxy-7-methyloctan-3-yl]-3-(1H-imidazol-5-yl)propanamide
CID 70049526
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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2S,3R,4R)-1-cyclohexyl-3,4-dihydroxy-4-phenylbutan-2-yl]-3-(1H-imidazol-5-yl)propanamide?
The IUPAC name of (2S)-2-amino-N-[(2S,3R,4R)-1-cyclohexyl-3,4-dihydroxy-4-phenylbutan-2-yl]-3-(1H-imidazol-5-yl)propanamide (CID 54421383) is (2S)-2-amino-N-[(2S,3R,4R)-1-cyclohexyl-3,4-dihydroxy-4-phenylbutan-2-yl]-3-(1H-imidazol-5-yl)propanamide.
What is the SMILES notation for (2S)-2-amino-N-[(2S,3R,4R)-1-cyclohexyl-3,4-dihydroxy-4-phenylbutan-2-yl]-3-(1H-imidazol-5-yl)propanamide?
The canonical SMILES for (2S)-2-amino-N-[(2S,3R,4R)-1-cyclohexyl-3,4-dihydroxy-4-phenylbutan-2-yl]-3-(1H-imidazol-5-yl)propanamide is N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@H](O)c1ccccc1.
What is the InChIKey of (2S)-2-amino-N-[(2S,3R,4R)-1-cyclohexyl-3,4-dihydroxy-4-phenylbutan-2-yl]-3-(1H-imidazol-5-yl)propanamide?
The InChIKey is WBAUBCVUGACKBC-UWHLTILDSA-N. The full InChI is InChI=1S/C22H32N4O3/c23-18(12-17-13-24-14-25-17)22(29)26-19(11-15-7-3-1-4-8-15)21(28)20(27)16-9-5-2-6-10-16/h2,5-6,9-10,13-15,18-21,27-28H,1,3-4,7-8,11-12,23H2,(H,24,25)(H,26,29)/t18-,19-,20+,21+/m0/s1.
What are the key properties of (2S)-2-amino-N-[(2S,3R,4R)-1-cyclohexyl-3,4-dihydroxy-4-phenylbutan-2-yl]-3-(1H-imidazol-5-yl)propanamide?
(2S)-2-amino-N-[(2S,3R,4R)-1-cyclohexyl-3,4-dihydroxy-4-phenylbutan-2-yl]-3-(1H-imidazol-5-yl)propanamide has a molecular weight of 400.52 g/mol, XLogP of 1.83, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(2S,3R,4R)-1-cyclohexyl-3,4-dihydroxy-4-phenylbutan-2-yl]-3-(1H-imidazol-5-yl)propanamide is sourced from PubChem (CID 54421383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).