1-[(2S,3S)-2-amino-3-methylpentyl]-3-[(1S)-1-phenylethyl]-1-[4-(4-propylphenyl)phenyl]urea

C30H39N3O — CID 169109446

IUPAC1-[(2S,3S)-2-amino-3-methylpentyl]-3-[(1S)-1-phenylethyl]-1-[4-(4-propylphenyl)phenyl]urea
SMILESCCCc1ccc(-c2ccc(N(C[C@@H](N)[C@@H](C)CC)C(=O)N[C@@H](C)c3ccccc3)cc2)cc1
InChIInChI=1S/C30H39N3O/c1-5-10-24-13-15-26(16-14-24)27-17-19-28(20-18-27)33(21-29(31)22(3)6-2)30(34)32-23(4)25-11-8-7-9-12-25/h7-9,11-20,22-23,29H,5-6,10,21,31H2,1-4H3,(H,32,34)/t22-,23-,29+/m0/s1
InChIKeySWGUZYCNTJNVLX-SBZVUBOMSA-N
MW457.66 g/mol
LogP6.96
Rot. Bonds10

About 1-[(2S,3S)-2-amino-3-methylpentyl]-3-[(1S)-1-phenylethyl]-1-[4-(4-propylphenyl)phenyl]urea

1-[(2S,3S)-2-amino-3-methylpentyl]-3-[(1S)-1-phenylethyl]-1-[4-(4-propylphenyl)phenyl]urea (PubChem CID 169109446) has the molecular formula C30H39N3O and a molecular weight of 457.66 g/mol. Its IUPAC name is 1-[(2S,3S)-2-amino-3-methylpentyl]-3-[(1S)-1-phenylethyl]-1-[4-(4-propylphenyl)phenyl]urea.

Molecular Properties

Compound Name1-[(2S,3S)-2-amino-3-methylpentyl]-3-[(1S)-1-phenylethyl]-1-[4-(4-propylphenyl)phenyl]urea
PubChem CID169109446
Molecular FormulaC30H39N3O
Molecular Weight457.66 g/mol
Exact Mass457.31
IUPAC Name1-[(2S,3S)-2-amino-3-methylpentyl]-3-[(1S)-1-phenylethyl]-1-[4-(4-propylphenyl)phenyl]urea
SMILESCCCc1ccc(-c2ccc(N(C[C@@H](N)[C@@H](C)CC)C(=O)N[C@@H](C)c3ccccc3)cc2)cc1
InChIInChI=1S/C30H39N3O/c1-5-10-24-13-15-26(16-14-24)27-17-19-28(20-18-27)33(21-29(31)22(3)6-2)30(34)32-23(4)25-11-8-7-9-12-25/h7-9,11-20,22-23,29H,5-6,10,21,31H2,1-4H3,(H,32,34)/t22-,23-,29+/m0/s1
InChIKeySWGUZYCNTJNVLX-SBZVUBOMSA-N
XLogP6.96
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.66
LogP ≤ 56.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-[(2S,3S)-2-amino-3-methylpentyl]-3-[(1S)-1-phenylethyl]-1-[4-(4-propylphenyl)phenyl]urea with MolForge

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Related Compounds

1-(2-amino-3-methoxypropyl)-3-benzyl-1-[4-(4-propylphenyl)phenyl]urea;ethane
CID 169109483
2-amino-3-methyl-N-(1-phenylethyl)pentanamide
CID 21475942
(2S,3S)-2-amino-3-methyl-N-[(1R)-1-phenylethyl]pentanamide
CID 11565273
N-[(2S,3S)-2-amino-3-methylpentyl]-N-[4-(4-propylphenyl)phenyl]-2-pyrazin-2-ylcyclopropane-1-carboxamide
CID 51349220
1-(2-aminopentyl)-3-methyl-3-phenyl-1-[4-(4-propylphenyl)phenyl]urea
CID 169109482
(2S,3S)-2-amino-3-methyl-N-[(1R)-1-phenylethyl]pentanamide;hydrochloride
CID 11565272
trans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-N-[4-(4-aminophenyl)phenyl]-2-phenylcyclopropane-1-carboxamide
CID 118727687
(2S)-N-[(1R)-1-phenylethyl]-2-[4-(4-propylphenyl)phenyl]-3-(triazol-1-yl)propanamide
CID 169109374
N-methyl-1-[4-(4-propylphenyl)phenyl]ethanamine
CID 55198846
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-oxo-4-(4-propylphenyl)butanoate
CID 7227188
ethyl 2-amino-3-oxo-3-[[(1R)-1-phenylethyl]amino]propanoate
CID 104877608
N-(4-butylphenyl)-N'-[(1R)-1-phenylethyl]oxamide
CID 2290937

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S)-2-amino-3-methylpentyl]-3-[(1S)-1-phenylethyl]-1-[4-(4-propylphenyl)phenyl]urea?
The IUPAC name of 1-[(2S,3S)-2-amino-3-methylpentyl]-3-[(1S)-1-phenylethyl]-1-[4-(4-propylphenyl)phenyl]urea (CID 169109446) is 1-[(2S,3S)-2-amino-3-methylpentyl]-3-[(1S)-1-phenylethyl]-1-[4-(4-propylphenyl)phenyl]urea.
What is the SMILES notation for 1-[(2S,3S)-2-amino-3-methylpentyl]-3-[(1S)-1-phenylethyl]-1-[4-(4-propylphenyl)phenyl]urea?
The canonical SMILES for 1-[(2S,3S)-2-amino-3-methylpentyl]-3-[(1S)-1-phenylethyl]-1-[4-(4-propylphenyl)phenyl]urea is CCCc1ccc(-c2ccc(N(C[C@@H](N)[C@@H](C)CC)C(=O)N[C@@H](C)c3ccccc3)cc2)cc1.
What is the InChIKey of 1-[(2S,3S)-2-amino-3-methylpentyl]-3-[(1S)-1-phenylethyl]-1-[4-(4-propylphenyl)phenyl]urea?
The InChIKey is SWGUZYCNTJNVLX-SBZVUBOMSA-N. The full InChI is InChI=1S/C30H39N3O/c1-5-10-24-13-15-26(16-14-24)27-17-19-28(20-18-27)33(21-29(31)22(3)6-2)30(34)32-23(4)25-11-8-7-9-12-25/h7-9,11-20,22-23,29H,5-6,10,21,31H2,1-4H3,(H,32,34)/t22-,23-,29+/m0/s1.
What are the key properties of 1-[(2S,3S)-2-amino-3-methylpentyl]-3-[(1S)-1-phenylethyl]-1-[4-(4-propylphenyl)phenyl]urea?
1-[(2S,3S)-2-amino-3-methylpentyl]-3-[(1S)-1-phenylethyl]-1-[4-(4-propylphenyl)phenyl]urea has a molecular weight of 457.66 g/mol, XLogP of 6.96, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3S)-2-amino-3-methylpentyl]-3-[(1S)-1-phenylethyl]-1-[4-(4-propylphenyl)phenyl]urea is sourced from PubChem (CID 169109446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).