(3S)-N-[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]-4-methyl-3-(4-propan-2-yloxyphenyl)pentanamide

C31H45NO3 — CID 163074860

IUPAC(3S)-N-[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]-4-methyl-3-(4-propan-2-yloxyphenyl)pentanamide
SMILESCC(C)Oc1ccc([C@@H](CC(=O)NCC[C@H](c2ccccc2)[C@H]2CCOC(C)(C)C2)C(C)C)cc1
InChIInChI=1S/C31H45NO3/c1-22(2)29(25-12-14-27(15-13-25)35-23(3)4)20-30(33)32-18-16-28(24-10-8-7-9-11-24)26-17-19-34-31(5,6)21-26/h7-15,22-23,26,28-29H,16-21H2,1-6H3,(H,32,33)/t26-,28+,29-/m0/s1
InChIKeyXZKPBLMFKDUVKB-MKYKQAKUSA-N
MW479.71 g/mol
LogP7.10
Rot. Bonds11

About (3S)-N-[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]-4-methyl-3-(4-propan-2-yloxyphenyl)pentanamide

(3S)-N-[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]-4-methyl-3-(4-propan-2-yloxyphenyl)pentanamide (PubChem CID 163074860) has the molecular formula C31H45NO3 and a molecular weight of 479.71 g/mol. Its IUPAC name is (3S)-N-[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]-4-methyl-3-(4-propan-2-yloxyphenyl)pentanamide.

Molecular Properties

Compound Name(3S)-N-[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]-4-methyl-3-(4-propan-2-yloxyphenyl)pentanamide
PubChem CID163074860
Molecular FormulaC31H45NO3
Molecular Weight479.71 g/mol
Exact Mass479.34
IUPAC Name(3S)-N-[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]-4-methyl-3-(4-propan-2-yloxyphenyl)pentanamide
SMILESCC(C)Oc1ccc([C@@H](CC(=O)NCC[C@H](c2ccccc2)[C@H]2CCOC(C)(C)C2)C(C)C)cc1
InChIInChI=1S/C31H45NO3/c1-22(2)29(25-12-14-27(15-13-25)35-23(3)4)20-30(33)32-18-16-28(24-10-8-7-9-11-24)26-17-19-34-31(5,6)21-26/h7-15,22-23,26,28-29H,16-21H2,1-6H3,(H,32,33)/t26-,28+,29-/m0/s1
InChIKeyXZKPBLMFKDUVKB-MKYKQAKUSA-N
XLogP7.10
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.71
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]-4-methyl-3-(4-propan-2-yloxyphenyl)pentanamide?
The IUPAC name of (3S)-N-[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]-4-methyl-3-(4-propan-2-yloxyphenyl)pentanamide (CID 163074860) is (3S)-N-[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]-4-methyl-3-(4-propan-2-yloxyphenyl)pentanamide.
What is the SMILES notation for (3S)-N-[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]-4-methyl-3-(4-propan-2-yloxyphenyl)pentanamide?
The canonical SMILES for (3S)-N-[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]-4-methyl-3-(4-propan-2-yloxyphenyl)pentanamide is CC(C)Oc1ccc([C@@H](CC(=O)NCC[C@H](c2ccccc2)[C@H]2CCOC(C)(C)C2)C(C)C)cc1.
What is the InChIKey of (3S)-N-[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]-4-methyl-3-(4-propan-2-yloxyphenyl)pentanamide?
The InChIKey is XZKPBLMFKDUVKB-MKYKQAKUSA-N. The full InChI is InChI=1S/C31H45NO3/c1-22(2)29(25-12-14-27(15-13-25)35-23(3)4)20-30(33)32-18-16-28(24-10-8-7-9-11-24)26-17-19-34-31(5,6)21-26/h7-15,22-23,26,28-29H,16-21H2,1-6H3,(H,32,33)/t26-,28+,29-/m0/s1.
What are the key properties of (3S)-N-[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]-4-methyl-3-(4-propan-2-yloxyphenyl)pentanamide?
(3S)-N-[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]-4-methyl-3-(4-propan-2-yloxyphenyl)pentanamide has a molecular weight of 479.71 g/mol, XLogP of 7.10, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]-4-methyl-3-(4-propan-2-yloxyphenyl)pentanamide is sourced from PubChem (CID 163074860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).