(2S)-N-[(2S,3R)-3-hydroxy-5-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-5-oxo-1-phenylpentan-2-yl]-N,3-dimethyl-2-phenylmethoxybutanamide

C34H47NO5 — CID 11295801

IUPAC(2S)-N-[(2S,3R)-3-hydroxy-5-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-5-oxo-1-phenylpentan-2-yl]-N,3-dimethyl-2-phenylmethoxybutanamide
SMILESCC(C)[C@H](OCc1ccccc1)C(=O)N(C)[C@@H](Cc1ccccc1)[C@H](O)CC(=O)[C@@]1(O)C[C@H]2CC[C@]1(C)C2(C)C
InChIInChI=1S/C34H47NO5/c1-23(2)30(40-22-25-15-11-8-12-16-25)31(38)35(6)27(19-24-13-9-7-10-14-24)28(36)20-29(37)34(39)21-26-17-18-33(34,5)32(26,3)4/h7-16,23,26-28,30,36,39H,17-22H2,1-6H3/t26-,27+,28-,30+,33-,34+/m1/s1
InChIKeyHAVVRBSIRLNZLH-VDXIRXOUSA-N
MW549.75 g/mol
LogP5.19
Rot. Bonds12

About (2S)-N-[(2S,3R)-3-hydroxy-5-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-5-oxo-1-phenylpentan-2-yl]-N,3-dimethyl-2-phenylmethoxybutanamide

(2S)-N-[(2S,3R)-3-hydroxy-5-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-5-oxo-1-phenylpentan-2-yl]-N,3-dimethyl-2-phenylmethoxybutanamide (PubChem CID 11295801) has the molecular formula C34H47NO5 and a molecular weight of 549.75 g/mol. Its IUPAC name is (2S)-N-[(2S,3R)-3-hydroxy-5-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-5-oxo-1-phenylpentan-2-yl]-N,3-dimethyl-2-phenylmethoxybutanamide.

Molecular Properties

Compound Name(2S)-N-[(2S,3R)-3-hydroxy-5-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-5-oxo-1-phenylpentan-2-yl]-N,3-dimethyl-2-phenylmethoxybutanamide
PubChem CID11295801
Molecular FormulaC34H47NO5
Molecular Weight549.75 g/mol
Exact Mass549.35
IUPAC Name(2S)-N-[(2S,3R)-3-hydroxy-5-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-5-oxo-1-phenylpentan-2-yl]-N,3-dimethyl-2-phenylmethoxybutanamide
SMILESCC(C)[C@H](OCc1ccccc1)C(=O)N(C)[C@@H](Cc1ccccc1)[C@H](O)CC(=O)[C@@]1(O)C[C@H]2CC[C@]1(C)C2(C)C
InChIInChI=1S/C34H47NO5/c1-23(2)30(40-22-25-15-11-8-12-16-25)31(38)35(6)27(19-24-13-9-7-10-14-24)28(36)20-29(37)34(39)21-26-17-18-33(34,5)32(26,3)4/h7-16,23,26-28,30,36,39H,17-22H2,1-6H3/t26-,27+,28-,30+,33-,34+/m1/s1
InChIKeyHAVVRBSIRLNZLH-VDXIRXOUSA-N
XLogP5.19
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.75
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-N-[(2S,3R)-3-hydroxy-5-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-5-oxo-1-phenylpentan-2-yl]-N,3-dimethyl-2-phenylmethoxybutanamide with MolForge

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Launch Full Analysis

Related Compounds

(3R,4R)-4-(dibenzylamino)-3-hydroxy-1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-5-phenylpentan-1-one
CID 11800246
benzyl N-[(3S,4R)-4-hydroxy-2-methyl-6-oxo-6-[(1R,2R,4R)-1,7,7-trimethyl-2-trimethylsilyloxy-2-bicyclo[2.2.1]heptanyl]hexan-3-yl]-N-methylcarbamate
CID 11352869
(3S,4S)-1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-4-nitro-3-phenylpentan-1-one
CID 102418204
(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]pentan-1-one
CID 10620074
3-[(2-benzyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]-N,N-dimethylpropan-1-amine;(E)-but-2-enedioic acid
CID 134114611
(2R)-2-hydroxy-N,N-dimethyl-2-(1,7,7-trimethyl-2-phenyl-2-bicyclo[2.2.1]heptanyl)acetamide
CID 70252297
(4S,5R)-4-hydroxy-6-phenyl-5-phenylmethoxyhexan-2-one
CID 102255355
(3R,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]pentan-1-one
CID 10973128
2-hydroxy-N,N,N',N'-tetramethyl-3-phenylmethoxybutanediamide
CID 561543
(1R,2S,4R)-1,7,7-trimethyl-2-phenylbicyclo[2.2.1]heptan-2-ol
CID 10721413
methyl 3-methyl-2-phenylmethoxybutanoate
CID 13289114
methyl (2S)-3-methyl-2-phenylmethoxybutanoate
CID 11096185

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S,3R)-3-hydroxy-5-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-5-oxo-1-phenylpentan-2-yl]-N,3-dimethyl-2-phenylmethoxybutanamide?
The IUPAC name of (2S)-N-[(2S,3R)-3-hydroxy-5-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-5-oxo-1-phenylpentan-2-yl]-N,3-dimethyl-2-phenylmethoxybutanamide (CID 11295801) is (2S)-N-[(2S,3R)-3-hydroxy-5-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-5-oxo-1-phenylpentan-2-yl]-N,3-dimethyl-2-phenylmethoxybutanamide.
What is the SMILES notation for (2S)-N-[(2S,3R)-3-hydroxy-5-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-5-oxo-1-phenylpentan-2-yl]-N,3-dimethyl-2-phenylmethoxybutanamide?
The canonical SMILES for (2S)-N-[(2S,3R)-3-hydroxy-5-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-5-oxo-1-phenylpentan-2-yl]-N,3-dimethyl-2-phenylmethoxybutanamide is CC(C)[C@H](OCc1ccccc1)C(=O)N(C)[C@@H](Cc1ccccc1)[C@H](O)CC(=O)[C@@]1(O)C[C@H]2CC[C@]1(C)C2(C)C.
What is the InChIKey of (2S)-N-[(2S,3R)-3-hydroxy-5-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-5-oxo-1-phenylpentan-2-yl]-N,3-dimethyl-2-phenylmethoxybutanamide?
The InChIKey is HAVVRBSIRLNZLH-VDXIRXOUSA-N. The full InChI is InChI=1S/C34H47NO5/c1-23(2)30(40-22-25-15-11-8-12-16-25)31(38)35(6)27(19-24-13-9-7-10-14-24)28(36)20-29(37)34(39)21-26-17-18-33(34,5)32(26,3)4/h7-16,23,26-28,30,36,39H,17-22H2,1-6H3/t26-,27+,28-,30+,33-,34+/m1/s1.
What are the key properties of (2S)-N-[(2S,3R)-3-hydroxy-5-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-5-oxo-1-phenylpentan-2-yl]-N,3-dimethyl-2-phenylmethoxybutanamide?
(2S)-N-[(2S,3R)-3-hydroxy-5-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-5-oxo-1-phenylpentan-2-yl]-N,3-dimethyl-2-phenylmethoxybutanamide has a molecular weight of 549.75 g/mol, XLogP of 5.19, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S,3R)-3-hydroxy-5-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-5-oxo-1-phenylpentan-2-yl]-N,3-dimethyl-2-phenylmethoxybutanamide is sourced from PubChem (CID 11295801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).