(2R)-2-[(2-amino-2-methylpropanoyl)amino]-N-[[2-[2-[(methylcarbamoylamino)methyl]phenyl]phenyl]methyl]-4-phenylbutanamide

C30H37N5O3 — CID 54211118

IUPAC(2R)-2-[(2-amino-2-methylpropanoyl)amino]-N-[[2-[2-[(methylcarbamoylamino)methyl]phenyl]phenyl]methyl]-4-phenylbutanamide
SMILESCNC(=O)NCc1ccccc1-c1ccccc1CNC(=O)[C@@H](CCc1ccccc1)NC(=O)C(C)(C)N
InChIInChI=1S/C30H37N5O3/c1-30(2,31)28(37)35-26(18-17-21-11-5-4-6-12-21)27(36)33-19-22-13-7-9-15-24(22)25-16-10-8-14-23(25)20-34-29(38)32-3/h4-16,26H,17-20,31H2,1-3H3,(H,33,36)(H,35,37)(H2,32,34,38)/t26-/m1/s1
InChIKeyPWAAQWHEMWEJFH-AREMUKBSSA-N
MW515.66 g/mol
LogP3.25
Rot. Bonds11

About (2R)-2-[(2-amino-2-methylpropanoyl)amino]-N-[[2-[2-[(methylcarbamoylamino)methyl]phenyl]phenyl]methyl]-4-phenylbutanamide

(2R)-2-[(2-amino-2-methylpropanoyl)amino]-N-[[2-[2-[(methylcarbamoylamino)methyl]phenyl]phenyl]methyl]-4-phenylbutanamide (PubChem CID 54211118) has the molecular formula C30H37N5O3 and a molecular weight of 515.66 g/mol. Its IUPAC name is (2R)-2-[(2-amino-2-methylpropanoyl)amino]-N-[[2-[2-[(methylcarbamoylamino)methyl]phenyl]phenyl]methyl]-4-phenylbutanamide.

Molecular Properties

Compound Name(2R)-2-[(2-amino-2-methylpropanoyl)amino]-N-[[2-[2-[(methylcarbamoylamino)methyl]phenyl]phenyl]methyl]-4-phenylbutanamide
PubChem CID54211118
Molecular FormulaC30H37N5O3
Molecular Weight515.66 g/mol
Exact Mass515.29
IUPAC Name(2R)-2-[(2-amino-2-methylpropanoyl)amino]-N-[[2-[2-[(methylcarbamoylamino)methyl]phenyl]phenyl]methyl]-4-phenylbutanamide
SMILESCNC(=O)NCc1ccccc1-c1ccccc1CNC(=O)[C@@H](CCc1ccccc1)NC(=O)C(C)(C)N
InChIInChI=1S/C30H37N5O3/c1-30(2,31)28(37)35-26(18-17-21-11-5-4-6-12-21)27(36)33-19-22-13-7-9-15-24(22)25-16-10-8-14-23(25)20-34-29(38)32-3/h4-16,26H,17-20,31H2,1-3H3,(H,33,36)(H,35,37)(H2,32,34,38)/t26-/m1/s1
InChIKeyPWAAQWHEMWEJFH-AREMUKBSSA-N
XLogP3.25
TPSA125.35 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.66
LogP ≤ 53.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Analyze (2R)-2-[(2-amino-2-methylpropanoyl)amino]-N-[[2-[2-[(methylcarbamoylamino)methyl]phenyl]phenyl]methyl]-4-phenylbutanamide with MolForge

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Related Compounds

3-(2-hydroxypropylamino)-3-methyl-N-[1-[[4-[2-[(methylcarbamoylamino)methyl]phenyl]phenyl]methylamino]-1-oxo-4-phenylbutan-2-yl]butanamide
CID 19692752
2-amino-N-[(2R)-1-[[4-[2-(hydroxymethyl)phenyl]phenyl]methylamino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide
CID 67692676
2-[(2-amino-2-methylpropanoyl)amino]-3-phenylpropanoic acid
CID 61265643
(2S)-2-(2,2-dimethylpropanoylamino)-4-phenylbutanoic acid
CID 104983118
1-benzyl-3-methylurea;ethane
CID 90763782
(2S)-2-[(2-methoxy-2-methylpropanoyl)amino]-4-phenylbutanoic acid
CID 103019335
2-amino-N-[(2R)-1-(1,1-dioxospiro[2H-1-benzothiophene-3,4'-piperidine]-1'-yl)-1-oxo-4-phenylbutan-2-yl]-2-methylpropanamide;hydrochloride
CID 45264090
tert-butyl N-[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-4-phenylbutan-2-yl]carbamate
CID 14654683
2-amino-2-methyl-N-[1-oxo-1-(3-oxospiro[2H-indene-1,4'-piperidine]-1'-yl)-5-phenylpentan-2-yl]propanamide
CID 23367874
tert-butyl N-[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]carbamate
CID 146265928
ethane;(2S)-2-(methylamino)-4-phenylbutanamide
CID 142110580
ethane;1-[(2-ethylphenyl)methyl]-3-methylurea
CID 142017164

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-amino-2-methylpropanoyl)amino]-N-[[2-[2-[(methylcarbamoylamino)methyl]phenyl]phenyl]methyl]-4-phenylbutanamide?
The IUPAC name of (2R)-2-[(2-amino-2-methylpropanoyl)amino]-N-[[2-[2-[(methylcarbamoylamino)methyl]phenyl]phenyl]methyl]-4-phenylbutanamide (CID 54211118) is (2R)-2-[(2-amino-2-methylpropanoyl)amino]-N-[[2-[2-[(methylcarbamoylamino)methyl]phenyl]phenyl]methyl]-4-phenylbutanamide.
What is the SMILES notation for (2R)-2-[(2-amino-2-methylpropanoyl)amino]-N-[[2-[2-[(methylcarbamoylamino)methyl]phenyl]phenyl]methyl]-4-phenylbutanamide?
The canonical SMILES for (2R)-2-[(2-amino-2-methylpropanoyl)amino]-N-[[2-[2-[(methylcarbamoylamino)methyl]phenyl]phenyl]methyl]-4-phenylbutanamide is CNC(=O)NCc1ccccc1-c1ccccc1CNC(=O)[C@@H](CCc1ccccc1)NC(=O)C(C)(C)N.
What is the InChIKey of (2R)-2-[(2-amino-2-methylpropanoyl)amino]-N-[[2-[2-[(methylcarbamoylamino)methyl]phenyl]phenyl]methyl]-4-phenylbutanamide?
The InChIKey is PWAAQWHEMWEJFH-AREMUKBSSA-N. The full InChI is InChI=1S/C30H37N5O3/c1-30(2,31)28(37)35-26(18-17-21-11-5-4-6-12-21)27(36)33-19-22-13-7-9-15-24(22)25-16-10-8-14-23(25)20-34-29(38)32-3/h4-16,26H,17-20,31H2,1-3H3,(H,33,36)(H,35,37)(H2,32,34,38)/t26-/m1/s1.
What are the key properties of (2R)-2-[(2-amino-2-methylpropanoyl)amino]-N-[[2-[2-[(methylcarbamoylamino)methyl]phenyl]phenyl]methyl]-4-phenylbutanamide?
(2R)-2-[(2-amino-2-methylpropanoyl)amino]-N-[[2-[2-[(methylcarbamoylamino)methyl]phenyl]phenyl]methyl]-4-phenylbutanamide has a molecular weight of 515.66 g/mol, XLogP of 3.25, 11 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2-amino-2-methylpropanoyl)amino]-N-[[2-[2-[(methylcarbamoylamino)methyl]phenyl]phenyl]methyl]-4-phenylbutanamide is sourced from PubChem (CID 54211118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).