(2R)-N-[(2S)-1-(tert-butylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-[methyl(propan-2-yl)amino]pentanamide

C30H45N3O3 — CID 57177271

IUPAC(2R)-N-[(2S)-1-(tert-butylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-[methyl(propan-2-yl)amino]pentanamide
SMILESCC(C)C[C@H](C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)NC(C)(C)C)N(C)C(C)C
InChIInChI=1S/C30H45N3O3/c1-21(2)18-27(33(8)22(3)4)29(35)31-26(28(34)32-30(5,6)7)19-23-14-16-25(17-15-23)36-20-24-12-10-9-11-13-24/h9-17,21-22,26-27H,18-20H2,1-8H3,(H,31,35)(H,32,34)/t26-,27+/m0/s1
InChIKeyPRZJGSZWLMKUHB-RRPNLBNLSA-N
MW495.71 g/mol
LogP4.96
Rot. Bonds12

About (2R)-N-[(2S)-1-(tert-butylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-[methyl(propan-2-yl)amino]pentanamide

(2R)-N-[(2S)-1-(tert-butylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-[methyl(propan-2-yl)amino]pentanamide (PubChem CID 57177271) has the molecular formula C30H45N3O3 and a molecular weight of 495.71 g/mol. Its IUPAC name is (2R)-N-[(2S)-1-(tert-butylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-[methyl(propan-2-yl)amino]pentanamide.

Molecular Properties

Compound Name(2R)-N-[(2S)-1-(tert-butylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-[methyl(propan-2-yl)amino]pentanamide
PubChem CID57177271
Molecular FormulaC30H45N3O3
Molecular Weight495.71 g/mol
Exact Mass495.35
IUPAC Name(2R)-N-[(2S)-1-(tert-butylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-[methyl(propan-2-yl)amino]pentanamide
SMILESCC(C)C[C@H](C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)NC(C)(C)C)N(C)C(C)C
InChIInChI=1S/C30H45N3O3/c1-21(2)18-27(33(8)22(3)4)29(35)31-26(28(34)32-30(5,6)7)19-23-14-16-25(17-15-23)36-20-24-12-10-9-11-13-24/h9-17,21-22,26-27H,18-20H2,1-8H3,(H,31,35)(H,32,34)/t26-,27+/m0/s1
InChIKeyPRZJGSZWLMKUHB-RRPNLBNLSA-N
XLogP4.96
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.71
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-[(2S)-1-(tert-butylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-2-[(4-tert-butylcyclohexyl)-methylamino]-4-methylpentanamide
CID 57178359
(2S)-N-[(2S)-1-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-[methyl(3-methylbutyl)amino]pentanamide
CID 70070353
(2S)-N-[(2S)-1-(tert-butylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-piperidin-1-ylpentanamide
CID 70298628
tert-butyl N-[(2S)-1-(tert-butylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 15517726
N-tert-butyl-2-[[2-[3,3-dimethylbutyl(methyl)amino]-3-pyridin-4-ylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanamide
CID 10289838
(2S)-N-tert-butyl-2-[[(2S)-2-(3-methylbutylamino)-3-pyridin-4-ylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanamide
CID 10152874
(2R)-N-[(2S)-1-[2-(benzylamino)ethylamino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-2-[(4-tert-butylphenyl)methyl-methylamino]-4-methylpentanamide
CID 57090919
N-[1-(tert-butylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-2-(2,3-dihydropyran-4-ylideneamino)-4-methylpentanamide
CID 57105634
N-tert-butyl-2-[[(2S)-2-(3-methylbutylamino)-3-pyridin-3-ylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanamide
CID 58582960
(2S)-N-[(2S)-1-[2-(2-hydroxyethylamino)ethylamino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-[methyl(3-methylbutyl)amino]pentanamide
CID 70298125
2-(dimethylamino)-4-methyl-N-[1-oxo-3-(4-phenylmethoxyphenyl)-1-(2-piperidin-1-ylethylamino)propan-2-yl]pentanamide
CID 54011896
(2R)-2-(dimethylamino)-4-methyl-N-[(2S)-1-oxo-3-(4-phenylmethoxyphenyl)-1-(2-piperidin-1-ylethylamino)propan-2-yl]pentanamide
CID 57224242

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-1-(tert-butylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-[methyl(propan-2-yl)amino]pentanamide?
The IUPAC name of (2R)-N-[(2S)-1-(tert-butylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-[methyl(propan-2-yl)amino]pentanamide (CID 57177271) is (2R)-N-[(2S)-1-(tert-butylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-[methyl(propan-2-yl)amino]pentanamide.
What is the SMILES notation for (2R)-N-[(2S)-1-(tert-butylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-[methyl(propan-2-yl)amino]pentanamide?
The canonical SMILES for (2R)-N-[(2S)-1-(tert-butylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-[methyl(propan-2-yl)amino]pentanamide is CC(C)C[C@H](C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)NC(C)(C)C)N(C)C(C)C.
What is the InChIKey of (2R)-N-[(2S)-1-(tert-butylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-[methyl(propan-2-yl)amino]pentanamide?
The InChIKey is PRZJGSZWLMKUHB-RRPNLBNLSA-N. The full InChI is InChI=1S/C30H45N3O3/c1-21(2)18-27(33(8)22(3)4)29(35)31-26(28(34)32-30(5,6)7)19-23-14-16-25(17-15-23)36-20-24-12-10-9-11-13-24/h9-17,21-22,26-27H,18-20H2,1-8H3,(H,31,35)(H,32,34)/t26-,27+/m0/s1.
What are the key properties of (2R)-N-[(2S)-1-(tert-butylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-[methyl(propan-2-yl)amino]pentanamide?
(2R)-N-[(2S)-1-(tert-butylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-[methyl(propan-2-yl)amino]pentanamide has a molecular weight of 495.71 g/mol, XLogP of 4.96, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2S)-1-(tert-butylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-[methyl(propan-2-yl)amino]pentanamide is sourced from PubChem (CID 57177271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).