N-[2-[di(propan-2-yl)amino]ethyl]-2-[[4-(4-methylphenoxy)phenyl]carbamoyl-sulfanylamino]-3-phenylpropanamide

C31H40N4O3S — CID 91096001

IUPACN-[2-[di(propan-2-yl)amino]ethyl]-2-[[4-(4-methylphenoxy)phenyl]carbamoyl-sulfanylamino]-3-phenylpropanamide
SMILESCc1ccc(Oc2ccc(NC(=O)N(S)C(Cc3ccccc3)C(=O)NCCN(C(C)C)C(C)C)cc2)cc1
InChIInChI=1S/C31H40N4O3S/c1-22(2)34(23(3)4)20-19-32-30(36)29(21-25-9-7-6-8-10-25)35(39)31(37)33-26-13-17-28(18-14-26)38-27-15-11-24(5)12-16-27/h6-18,22-23,29,39H,19-21H2,1-5H3,(H,32,36)(H,33,37)
InChIKeyPISNUYHZZQTVHL-UHFFFAOYSA-N
MW548.75 g/mol
LogP6.31
Rot. Bonds12

About N-[2-[di(propan-2-yl)amino]ethyl]-2-[[4-(4-methylphenoxy)phenyl]carbamoyl-sulfanylamino]-3-phenylpropanamide

N-[2-[di(propan-2-yl)amino]ethyl]-2-[[4-(4-methylphenoxy)phenyl]carbamoyl-sulfanylamino]-3-phenylpropanamide (PubChem CID 91096001) has the molecular formula C31H40N4O3S and a molecular weight of 548.75 g/mol. Its IUPAC name is N-[2-[di(propan-2-yl)amino]ethyl]-2-[[4-(4-methylphenoxy)phenyl]carbamoyl-sulfanylamino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[2-[di(propan-2-yl)amino]ethyl]-2-[[4-(4-methylphenoxy)phenyl]carbamoyl-sulfanylamino]-3-phenylpropanamide
PubChem CID91096001
Molecular FormulaC31H40N4O3S
Molecular Weight548.75 g/mol
Exact Mass548.28
IUPAC NameN-[2-[di(propan-2-yl)amino]ethyl]-2-[[4-(4-methylphenoxy)phenyl]carbamoyl-sulfanylamino]-3-phenylpropanamide
SMILESCc1ccc(Oc2ccc(NC(=O)N(S)C(Cc3ccccc3)C(=O)NCCN(C(C)C)C(C)C)cc2)cc1
InChIInChI=1S/C31H40N4O3S/c1-22(2)34(23(3)4)20-19-32-30(36)29(21-25-9-7-6-8-10-25)35(39)31(37)33-26-13-17-28(18-14-26)38-27-15-11-24(5)12-16-27/h6-18,22-23,29,39H,19-21H2,1-5H3,(H,32,36)(H,33,37)
InChIKeyPISNUYHZZQTVHL-UHFFFAOYSA-N
XLogP6.31
TPSA73.91 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.75
LogP ≤ 56.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze N-[2-[di(propan-2-yl)amino]ethyl]-2-[[4-(4-methylphenoxy)phenyl]carbamoyl-sulfanylamino]-3-phenylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-N-[2-[di(propan-2-yl)amino]ethyl]-4-methyl-3-[(4-phenoxyphenyl)carbamoylamino]pentanamide
CID 58843161
3-(4-methylphenyl)-1-[2-[(4-methylphenyl)carbamoylamino]ethyl]-1-(4-phenoxyphenyl)urea
CID 4210938
(2S)-2-amino-N-[4-(4-methylphenoxy)phenyl]-3-phenylmethoxypropanamide
CID 67010016
2-[(4-methylphenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133233324
2-methoxy-N-[4-(4-methylphenoxy)phenyl]propanamide
CID 75835932
N-methyl-2-[(4-methylphenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide
CID 132632963
2-bromo-N-(4-methylphenyl)-3-phenylpropanamide
CID 43845154
1-butan-2-yl-3-(4-methylphenyl)-1-[(3-phenylmethoxyphenyl)methyl]urea
CID 42707790
2-amino-N-(4-phenoxyphenyl)-3-phenylpropanamide
CID 43841950
(2R)-2-[(2-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 125080363
N-[3-[N-[(4-methylphenyl)carbamoyl]-4-phenoxyanilino]propyl]-2-phenylbutanamide
CID 42704458
2-[[2-(4-methoxyphenyl)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133233451

Frequently Asked Questions

What is the IUPAC name of N-[2-[di(propan-2-yl)amino]ethyl]-2-[[4-(4-methylphenoxy)phenyl]carbamoyl-sulfanylamino]-3-phenylpropanamide?
The IUPAC name of N-[2-[di(propan-2-yl)amino]ethyl]-2-[[4-(4-methylphenoxy)phenyl]carbamoyl-sulfanylamino]-3-phenylpropanamide (CID 91096001) is N-[2-[di(propan-2-yl)amino]ethyl]-2-[[4-(4-methylphenoxy)phenyl]carbamoyl-sulfanylamino]-3-phenylpropanamide.
What is the SMILES notation for N-[2-[di(propan-2-yl)amino]ethyl]-2-[[4-(4-methylphenoxy)phenyl]carbamoyl-sulfanylamino]-3-phenylpropanamide?
The canonical SMILES for N-[2-[di(propan-2-yl)amino]ethyl]-2-[[4-(4-methylphenoxy)phenyl]carbamoyl-sulfanylamino]-3-phenylpropanamide is Cc1ccc(Oc2ccc(NC(=O)N(S)C(Cc3ccccc3)C(=O)NCCN(C(C)C)C(C)C)cc2)cc1.
What is the InChIKey of N-[2-[di(propan-2-yl)amino]ethyl]-2-[[4-(4-methylphenoxy)phenyl]carbamoyl-sulfanylamino]-3-phenylpropanamide?
The InChIKey is PISNUYHZZQTVHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N4O3S/c1-22(2)34(23(3)4)20-19-32-30(36)29(21-25-9-7-6-8-10-25)35(39)31(37)33-26-13-17-28(18-14-26)38-27-15-11-24(5)12-16-27/h6-18,22-23,29,39H,19-21H2,1-5H3,(H,32,36)(H,33,37).
What are the key properties of N-[2-[di(propan-2-yl)amino]ethyl]-2-[[4-(4-methylphenoxy)phenyl]carbamoyl-sulfanylamino]-3-phenylpropanamide?
N-[2-[di(propan-2-yl)amino]ethyl]-2-[[4-(4-methylphenoxy)phenyl]carbamoyl-sulfanylamino]-3-phenylpropanamide has a molecular weight of 548.75 g/mol, XLogP of 6.31, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[di(propan-2-yl)amino]ethyl]-2-[[4-(4-methylphenoxy)phenyl]carbamoyl-sulfanylamino]-3-phenylpropanamide is sourced from PubChem (CID 91096001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).