(2R)-N-[(2S)-3-(4-cyanophenyl)-1-(methylamino)-1-oxopropan-2-yl]-3-methyl-2-(2-methylpropyl)-N'-phenylmethoxybutanediamide

C27H34N4O4 — CID 11145249

IUPAC(2R)-N-[(2S)-3-(4-cyanophenyl)-1-(methylamino)-1-oxopropan-2-yl]-3-methyl-2-(2-methylpropyl)-N'-phenylmethoxybutanediamide
SMILESCNC(=O)[C@H](Cc1ccc(C#N)cc1)NC(=O)[C@H](CC(C)C)C(C)C(=O)NOCc1ccccc1
InChIInChI=1S/C27H34N4O4/c1-18(2)14-23(19(3)25(32)31-35-17-22-8-6-5-7-9-22)26(33)30-24(27(34)29-4)15-20-10-12-21(16-28)13-11-20/h5-13,18-19,23-24H,14-15,17H2,1-4H3,(H,29,34)(H,30,33)(H,31,32)/t19?,23-,24+/m1/s1
InChIKeyGANZHUQWOSZRQP-XRVPCZGUSA-N
MW478.59 g/mol
LogP2.88
Rot. Bonds12

About (2R)-N-[(2S)-3-(4-cyanophenyl)-1-(methylamino)-1-oxopropan-2-yl]-3-methyl-2-(2-methylpropyl)-N'-phenylmethoxybutanediamide

(2R)-N-[(2S)-3-(4-cyanophenyl)-1-(methylamino)-1-oxopropan-2-yl]-3-methyl-2-(2-methylpropyl)-N'-phenylmethoxybutanediamide (PubChem CID 11145249) has the molecular formula C27H34N4O4 and a molecular weight of 478.59 g/mol. Its IUPAC name is (2R)-N-[(2S)-3-(4-cyanophenyl)-1-(methylamino)-1-oxopropan-2-yl]-3-methyl-2-(2-methylpropyl)-N'-phenylmethoxybutanediamide.

Molecular Properties

Compound Name(2R)-N-[(2S)-3-(4-cyanophenyl)-1-(methylamino)-1-oxopropan-2-yl]-3-methyl-2-(2-methylpropyl)-N'-phenylmethoxybutanediamide
PubChem CID11145249
Molecular FormulaC27H34N4O4
Molecular Weight478.59 g/mol
Exact Mass478.26
IUPAC Name(2R)-N-[(2S)-3-(4-cyanophenyl)-1-(methylamino)-1-oxopropan-2-yl]-3-methyl-2-(2-methylpropyl)-N'-phenylmethoxybutanediamide
SMILESCNC(=O)[C@H](Cc1ccc(C#N)cc1)NC(=O)[C@H](CC(C)C)C(C)C(=O)NOCc1ccccc1
InChIInChI=1S/C27H34N4O4/c1-18(2)14-23(19(3)25(32)31-35-17-22-8-6-5-7-9-22)26(33)30-24(27(34)29-4)15-20-10-12-21(16-28)13-11-20/h5-13,18-19,23-24H,14-15,17H2,1-4H3,(H,29,34)(H,30,33)(H,31,32)/t19?,23-,24+/m1/s1
InChIKeyGANZHUQWOSZRQP-XRVPCZGUSA-N
XLogP2.88
TPSA120.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.59
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-amino-4-methyl-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide
CID 21262270
(2S)-2-amino-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide
CID 18394511
2-(carbamoylamino)-4-methyl-N-phenylmethoxypentanamide
CID 60668454
methyl (3S,4S)-6-methyl-4-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-sulfanylheptanoate
CID 10453253
N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-3-hydroxy-2-(2-methylpropyl)-N'-phenylmethoxybutanediamide
CID 146157832
(2R)-2-[[(1R)-1-bis(phenylmethoxy)phosphorylpropyl]amino]-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide
CID 10008633
methyl 4-[[4-methyl-1-[[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-oxo-3-sulfanylbutanoate
CID 18325205
benzyl N-[(2S)-1-[[(2S)-1-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 71348774
(2R)-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-3-[4-(3-methylbutoxy)phenyl]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-(phenylmethoxycarbonylamino)butanoic acid
CID 18601538
benzyl N-[(2R)-4-amino-1-[[(2R)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 7224871
2-methoxyethyl (2R)-2-[[(2R)-2-[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]-4-methylpentanoyl]amino]-3-phenylpropanoate
CID 59914943
2-methoxyethyl (2S)-2-[[(2R)-2-[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]-4-methylpentanoyl]amino]-3-phenylpropanoate
CID 59050300

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-3-(4-cyanophenyl)-1-(methylamino)-1-oxopropan-2-yl]-3-methyl-2-(2-methylpropyl)-N'-phenylmethoxybutanediamide?
The IUPAC name of (2R)-N-[(2S)-3-(4-cyanophenyl)-1-(methylamino)-1-oxopropan-2-yl]-3-methyl-2-(2-methylpropyl)-N'-phenylmethoxybutanediamide (CID 11145249) is (2R)-N-[(2S)-3-(4-cyanophenyl)-1-(methylamino)-1-oxopropan-2-yl]-3-methyl-2-(2-methylpropyl)-N'-phenylmethoxybutanediamide.
What is the SMILES notation for (2R)-N-[(2S)-3-(4-cyanophenyl)-1-(methylamino)-1-oxopropan-2-yl]-3-methyl-2-(2-methylpropyl)-N'-phenylmethoxybutanediamide?
The canonical SMILES for (2R)-N-[(2S)-3-(4-cyanophenyl)-1-(methylamino)-1-oxopropan-2-yl]-3-methyl-2-(2-methylpropyl)-N'-phenylmethoxybutanediamide is CNC(=O)[C@H](Cc1ccc(C#N)cc1)NC(=O)[C@H](CC(C)C)C(C)C(=O)NOCc1ccccc1.
What is the InChIKey of (2R)-N-[(2S)-3-(4-cyanophenyl)-1-(methylamino)-1-oxopropan-2-yl]-3-methyl-2-(2-methylpropyl)-N'-phenylmethoxybutanediamide?
The InChIKey is GANZHUQWOSZRQP-XRVPCZGUSA-N. The full InChI is InChI=1S/C27H34N4O4/c1-18(2)14-23(19(3)25(32)31-35-17-22-8-6-5-7-9-22)26(33)30-24(27(34)29-4)15-20-10-12-21(16-28)13-11-20/h5-13,18-19,23-24H,14-15,17H2,1-4H3,(H,29,34)(H,30,33)(H,31,32)/t19?,23-,24+/m1/s1.
What are the key properties of (2R)-N-[(2S)-3-(4-cyanophenyl)-1-(methylamino)-1-oxopropan-2-yl]-3-methyl-2-(2-methylpropyl)-N'-phenylmethoxybutanediamide?
(2R)-N-[(2S)-3-(4-cyanophenyl)-1-(methylamino)-1-oxopropan-2-yl]-3-methyl-2-(2-methylpropyl)-N'-phenylmethoxybutanediamide has a molecular weight of 478.59 g/mol, XLogP of 2.88, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2S)-3-(4-cyanophenyl)-1-(methylamino)-1-oxopropan-2-yl]-3-methyl-2-(2-methylpropyl)-N'-phenylmethoxybutanediamide is sourced from PubChem (CID 11145249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).