(2S,4S,5S)-6-cyclohexyl-5-(3,3-dimethylbutanoylamino)-4-hydroxy-N-[(2S,3S)-3-methyl-2-(2-phenylethylamino)pentanoyl]-2-propan-2-ylhexanamide

C35H59N3O4 — CID 70370923

IUPAC(2S,4S,5S)-6-cyclohexyl-5-(3,3-dimethylbutanoylamino)-4-hydroxy-N-[(2S,3S)-3-methyl-2-(2-phenylethylamino)pentanoyl]-2-propan-2-ylhexanamide
SMILESCC[C@H](C)[C@H](NCCc1ccccc1)C(=O)NC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)CC(C)(C)C)C(C)C
InChIInChI=1S/C35H59N3O4/c1-8-25(4)32(36-20-19-26-15-11-9-12-16-26)34(42)38-33(41)28(24(2)3)22-30(39)29(21-27-17-13-10-14-18-27)37-31(40)23-35(5,6)7/h9,11-12,15-16,24-25,27-30,32,36,39H,8,10,13-14,17-23H2,1-7H3,(H,37,40)(H,38,41,42)/t25-,28-,29-,30-,32-/m0/s1
InChIKeyUQSXAXVAJPUWLF-HNXJGGLFSA-N
MW585.87 g/mol
LogP5.79
Rot. Bonds16

About (2S,4S,5S)-6-cyclohexyl-5-(3,3-dimethylbutanoylamino)-4-hydroxy-N-[(2S,3S)-3-methyl-2-(2-phenylethylamino)pentanoyl]-2-propan-2-ylhexanamide

(2S,4S,5S)-6-cyclohexyl-5-(3,3-dimethylbutanoylamino)-4-hydroxy-N-[(2S,3S)-3-methyl-2-(2-phenylethylamino)pentanoyl]-2-propan-2-ylhexanamide (PubChem CID 70370923) has the molecular formula C35H59N3O4 and a molecular weight of 585.87 g/mol. Its IUPAC name is (2S,4S,5S)-6-cyclohexyl-5-(3,3-dimethylbutanoylamino)-4-hydroxy-N-[(2S,3S)-3-methyl-2-(2-phenylethylamino)pentanoyl]-2-propan-2-ylhexanamide.

Molecular Properties

Compound Name(2S,4S,5S)-6-cyclohexyl-5-(3,3-dimethylbutanoylamino)-4-hydroxy-N-[(2S,3S)-3-methyl-2-(2-phenylethylamino)pentanoyl]-2-propan-2-ylhexanamide
PubChem CID70370923
Molecular FormulaC35H59N3O4
Molecular Weight585.87 g/mol
Exact Mass585.45
IUPAC Name(2S,4S,5S)-6-cyclohexyl-5-(3,3-dimethylbutanoylamino)-4-hydroxy-N-[(2S,3S)-3-methyl-2-(2-phenylethylamino)pentanoyl]-2-propan-2-ylhexanamide
SMILESCC[C@H](C)[C@H](NCCc1ccccc1)C(=O)NC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)CC(C)(C)C)C(C)C
InChIInChI=1S/C35H59N3O4/c1-8-25(4)32(36-20-19-26-15-11-9-12-16-26)34(42)38-33(41)28(24(2)3)22-30(39)29(21-27-17-13-10-14-18-27)37-31(40)23-35(5,6)7/h9,11-12,15-16,24-25,27-30,32,36,39H,8,10,13-14,17-23H2,1-7H3,(H,37,40)(H,38,41,42)/t25-,28-,29-,30-,32-/m0/s1
InChIKeyUQSXAXVAJPUWLF-HNXJGGLFSA-N
XLogP5.79
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.87
LogP ≤ 55.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S,4S,5S)-6-cyclohexyl-5-(3,3-dimethylbutanoylamino)-4-hydroxy-N-[(2S,3S)-3-methyl-2-(2-phenylethylamino)pentanoyl]-2-propan-2-ylhexanamide with MolForge

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Related Compounds

tert-butyl N-[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-6-methyl-5-[[(2S,3S)-3-methyl-2-(2-phenylethylamino)pentanoyl]carbamoyl]heptan-2-yl]carbamate
CID 70370900
(2S,4S,5S)-5-amino-4-hydroxy-7-methyl-N-[(2S,3S)-3-methyl-2-(2-phenylethylamino)pentanoyl]-2-propan-2-yloctanamide
CID 70370833
(2S,4S,5S)-6-cyclohexyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-ylhexanoic acid
CID 57129165
tert-butyl N-[(2S,3S,5R)-5-benzyl-1-cyclohexyl-3-hydroxy-6-(methylamino)-6-oxohexan-2-yl]carbamate
CID 15708261
N-[1-cyclohexyl-3,4-dihydroxy-5-[(2-hydroxy-1,2-diphenylethyl)amino]-5-oxopentan-2-yl]-3,3-dimethylbutanamide
CID 22958088
tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3S,5R)-6-amino-1-cyclohexyl-3-hydroxy-5-methyl-6-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]carbamate
CID 10769925
benzyl N-[(2S,3S,5R)-1-cyclohexyl-3-hydroxy-5-(hydroxymethyl)-6-methylheptan-2-yl]carbamate
CID 57124471
(2S,4S)-N-[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-5-propan-2-ylhept-6-en-2-yl]-4-(3,3-dimethylbutanoylamino)-2-(1H-imidazol-5-ylmethyl)-3-oxo-5-phenylpentanamide
CID 22847820
[(2S)-1-[[(2S,3S,5R)-6-(butylamino)-1-cyclohexyl-3-hydroxy-5-methyl-6-oxohexan-2-yl]amino]-1-oxopropan-2-yl]oxy-(3-phenylpropyl)phosphinic acid
CID 10030516
(2S,3S)-2-acetamido-N-[(1R,3S,4S)-4-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-1-cyclohexyl-3-hydroxy-5-phenylpentyl]-3-methylpentanamide
CID 15948846
tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 14212887
(4S)-5-[[(2S)-2-[[(2S)-2-benzyl-3-tert-butylsulfonylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-N-butyl-6-cyclohexyl-4-hydroxy-2-propan-2-ylhexanamide
CID 67559847

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5S)-6-cyclohexyl-5-(3,3-dimethylbutanoylamino)-4-hydroxy-N-[(2S,3S)-3-methyl-2-(2-phenylethylamino)pentanoyl]-2-propan-2-ylhexanamide?
The IUPAC name of (2S,4S,5S)-6-cyclohexyl-5-(3,3-dimethylbutanoylamino)-4-hydroxy-N-[(2S,3S)-3-methyl-2-(2-phenylethylamino)pentanoyl]-2-propan-2-ylhexanamide (CID 70370923) is (2S,4S,5S)-6-cyclohexyl-5-(3,3-dimethylbutanoylamino)-4-hydroxy-N-[(2S,3S)-3-methyl-2-(2-phenylethylamino)pentanoyl]-2-propan-2-ylhexanamide.
What is the SMILES notation for (2S,4S,5S)-6-cyclohexyl-5-(3,3-dimethylbutanoylamino)-4-hydroxy-N-[(2S,3S)-3-methyl-2-(2-phenylethylamino)pentanoyl]-2-propan-2-ylhexanamide?
The canonical SMILES for (2S,4S,5S)-6-cyclohexyl-5-(3,3-dimethylbutanoylamino)-4-hydroxy-N-[(2S,3S)-3-methyl-2-(2-phenylethylamino)pentanoyl]-2-propan-2-ylhexanamide is CC[C@H](C)[C@H](NCCc1ccccc1)C(=O)NC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)CC(C)(C)C)C(C)C.
What is the InChIKey of (2S,4S,5S)-6-cyclohexyl-5-(3,3-dimethylbutanoylamino)-4-hydroxy-N-[(2S,3S)-3-methyl-2-(2-phenylethylamino)pentanoyl]-2-propan-2-ylhexanamide?
The InChIKey is UQSXAXVAJPUWLF-HNXJGGLFSA-N. The full InChI is InChI=1S/C35H59N3O4/c1-8-25(4)32(36-20-19-26-15-11-9-12-16-26)34(42)38-33(41)28(24(2)3)22-30(39)29(21-27-17-13-10-14-18-27)37-31(40)23-35(5,6)7/h9,11-12,15-16,24-25,27-30,32,36,39H,8,10,13-14,17-23H2,1-7H3,(H,37,40)(H,38,41,42)/t25-,28-,29-,30-,32-/m0/s1.
What are the key properties of (2S,4S,5S)-6-cyclohexyl-5-(3,3-dimethylbutanoylamino)-4-hydroxy-N-[(2S,3S)-3-methyl-2-(2-phenylethylamino)pentanoyl]-2-propan-2-ylhexanamide?
(2S,4S,5S)-6-cyclohexyl-5-(3,3-dimethylbutanoylamino)-4-hydroxy-N-[(2S,3S)-3-methyl-2-(2-phenylethylamino)pentanoyl]-2-propan-2-ylhexanamide has a molecular weight of 585.87 g/mol, XLogP of 5.79, 16 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5S)-6-cyclohexyl-5-(3,3-dimethylbutanoylamino)-4-hydroxy-N-[(2S,3S)-3-methyl-2-(2-phenylethylamino)pentanoyl]-2-propan-2-ylhexanamide is sourced from PubChem (CID 70370923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).