(2S)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-methyl-3-[methyl(4-phenylbutyl)amino]propanamide

C29H50N2O3 — CID 70108246

IUPAC(2S)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-methyl-3-[methyl(4-phenylbutyl)amino]propanamide
SMILESCC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](C)CN(C)CCCCc1ccccc1
InChIInChI=1S/C29H50N2O3/c1-22(2)19-27(32)28(33)26(20-25-16-9-6-10-17-25)30-29(34)23(3)21-31(4)18-12-11-15-24-13-7-5-8-14-24/h5,7-8,13-14,22-23,25-28,32-33H,6,9-12,15-21H2,1-4H3,(H,30,34)/t23-,26-,27-,28+/m0/s1
InChIKeyVIENPLMQWAWTJY-QWMXJGQVSA-N
MW474.73 g/mol
LogP4.80
Rot. Bonds15

About (2S)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-methyl-3-[methyl(4-phenylbutyl)amino]propanamide

(2S)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-methyl-3-[methyl(4-phenylbutyl)amino]propanamide (PubChem CID 70108246) has the molecular formula C29H50N2O3 and a molecular weight of 474.73 g/mol. Its IUPAC name is (2S)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-methyl-3-[methyl(4-phenylbutyl)amino]propanamide.

Molecular Properties

Compound Name(2S)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-methyl-3-[methyl(4-phenylbutyl)amino]propanamide
PubChem CID70108246
Molecular FormulaC29H50N2O3
Molecular Weight474.73 g/mol
Exact Mass474.38
IUPAC Name(2S)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-methyl-3-[methyl(4-phenylbutyl)amino]propanamide
SMILESCC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](C)CN(C)CCCCc1ccccc1
InChIInChI=1S/C29H50N2O3/c1-22(2)19-27(32)28(33)26(20-25-16-9-6-10-17-25)30-29(34)23(3)21-31(4)18-12-11-15-24-13-7-5-8-14-24/h5,7-8,13-14,22-23,25-28,32-33H,6,9-12,15-21H2,1-4H3,(H,30,34)/t23-,26-,27-,28+/m0/s1
InChIKeyVIENPLMQWAWTJY-QWMXJGQVSA-N
XLogP4.80
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.73
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-benzyl-N-[(2R)-1-[[(2R,3S,4R)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-3-[2-(dimethylamino)ethylsulfonyl]propanamide
CID 90848894
2-benzyl-N-[(2R)-3-[[(3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-3-propan-2-ylsulfonylpropanamide
CID 163915221
(2S)-2-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxopropan-2-yl]oxy-N-ethyl-3-phenylpropanamide
CID 15172799
(2S)-2-amino-N-[(6S,7R,8S)-7,8-dihydroxy-10-methyl-1-phenylundecan-6-yl]pent-4-enamide
CID 10408091
(2S)-2-[[2-benzyl-3-[2-(dimethylamino)ethylsulfonyl]propanoyl]amino]-N-[(3R)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]hex-5-ynamide
CID 59968521
(2S)-2-[[2-benzyl-3-[methyl-[2-(methylamino)ethyl]sulfamoyl]propanoyl]amino]-N-[(3R)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]pent-4-ynamide
CID 59932784
(2R)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N'-(cyclohexylmethyl)-N'-[2-(dimethylamino)-2-oxoethyl]-2-(pyridin-3-ylmethyl)butanediamide
CID 70075169
(2S)-2-[[2-benzyl-3-[2-[benzyl(ethyl)amino]ethylsulfonyl]propanoyl]amino]-N-[(3R)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]pent-4-ynamide
CID 59968519
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
(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-N'-[2-(dimethylamino)ethyl]-N'-methylbutanediamide
CID 10462138
(2R,4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-(cyclopropylmethyl)-6-phenylhexanamide
CID 18655448
(2S)-2-[[(2S)-2-benzyl-3-[methyl(2-morpholin-4-ylethyl)sulfamoyl]propanoyl]amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]pent-4-ynamide
CID 15279659

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-methyl-3-[methyl(4-phenylbutyl)amino]propanamide?
The IUPAC name of (2S)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-methyl-3-[methyl(4-phenylbutyl)amino]propanamide (CID 70108246) is (2S)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-methyl-3-[methyl(4-phenylbutyl)amino]propanamide.
What is the SMILES notation for (2S)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-methyl-3-[methyl(4-phenylbutyl)amino]propanamide?
The canonical SMILES for (2S)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-methyl-3-[methyl(4-phenylbutyl)amino]propanamide is CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](C)CN(C)CCCCc1ccccc1.
What is the InChIKey of (2S)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-methyl-3-[methyl(4-phenylbutyl)amino]propanamide?
The InChIKey is VIENPLMQWAWTJY-QWMXJGQVSA-N. The full InChI is InChI=1S/C29H50N2O3/c1-22(2)19-27(32)28(33)26(20-25-16-9-6-10-17-25)30-29(34)23(3)21-31(4)18-12-11-15-24-13-7-5-8-14-24/h5,7-8,13-14,22-23,25-28,32-33H,6,9-12,15-21H2,1-4H3,(H,30,34)/t23-,26-,27-,28+/m0/s1.
What are the key properties of (2S)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-methyl-3-[methyl(4-phenylbutyl)amino]propanamide?
(2S)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-methyl-3-[methyl(4-phenylbutyl)amino]propanamide has a molecular weight of 474.73 g/mol, XLogP of 4.80, 15 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-methyl-3-[methyl(4-phenylbutyl)amino]propanamide is sourced from PubChem (CID 70108246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).