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'}

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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).