N-[[3-(aminomethyl)cyclohexyl]methyl]-1-(4-methylbenzoyl)-4-[2-methylpropyl(thiophene-2-carbonyl)amino]pyrrolidine-2-carboxamide

C30H42N4O3S — CID 23964594

IUPACN-[[3-(aminomethyl)cyclohexyl]methyl]-1-(4-methylbenzoyl)-4-[2-methylpropyl(thiophene-2-carbonyl)amino]pyrrolidine-2-carboxamide
SMILESCc1ccc(C(=O)N2CC(N(CC(C)C)C(=O)c3cccs3)CC2C(=O)NCC2CCCC(CN)C2)cc1
InChIInChI=1S/C30H42N4O3S/c1-20(2)18-33(30(37)27-8-5-13-38-27)25-15-26(28(35)32-17-23-7-4-6-22(14-23)16-31)34(19-25)29(36)24-11-9-21(3)10-12-24/h5,8-13,20,22-23,25-26H,4,6-7,14-19,31H2,1-3H3,(H,32,35)
InChIKeyBGTTZLNITNCLDV-UHFFFAOYSA-N
MW538.76 g/mol
LogP4.32
Rot. Bonds9

About N-[[3-(aminomethyl)cyclohexyl]methyl]-1-(4-methylbenzoyl)-4-[2-methylpropyl(thiophene-2-carbonyl)amino]pyrrolidine-2-carboxamide

N-[[3-(aminomethyl)cyclohexyl]methyl]-1-(4-methylbenzoyl)-4-[2-methylpropyl(thiophene-2-carbonyl)amino]pyrrolidine-2-carboxamide (PubChem CID 23964594) has the molecular formula C30H42N4O3S and a molecular weight of 538.76 g/mol. Its IUPAC name is N-[[3-(aminomethyl)cyclohexyl]methyl]-1-(4-methylbenzoyl)-4-[2-methylpropyl(thiophene-2-carbonyl)amino]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[[3-(aminomethyl)cyclohexyl]methyl]-1-(4-methylbenzoyl)-4-[2-methylpropyl(thiophene-2-carbonyl)amino]pyrrolidine-2-carboxamide
PubChem CID23964594
Molecular FormulaC30H42N4O3S
Molecular Weight538.76 g/mol
Exact Mass538.30
IUPAC NameN-[[3-(aminomethyl)cyclohexyl]methyl]-1-(4-methylbenzoyl)-4-[2-methylpropyl(thiophene-2-carbonyl)amino]pyrrolidine-2-carboxamide
SMILESCc1ccc(C(=O)N2CC(N(CC(C)C)C(=O)c3cccs3)CC2C(=O)NCC2CCCC(CN)C2)cc1
InChIInChI=1S/C30H42N4O3S/c1-20(2)18-33(30(37)27-8-5-13-38-27)25-15-26(28(35)32-17-23-7-4-6-22(14-23)16-31)34(19-25)29(36)24-11-9-21(3)10-12-24/h5,8-13,20,22-23,25-26H,4,6-7,14-19,31H2,1-3H3,(H,32,35)
InChIKeyBGTTZLNITNCLDV-UHFFFAOYSA-N
XLogP4.32
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.76
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(aminomethyl)cyclohexyl]methyl]-1-(4-methylbenzoyl)-4-[2-methylpropyl(thiophene-2-carbonyl)amino]pyrrolidine-2-carboxamide?
The IUPAC name of N-[[3-(aminomethyl)cyclohexyl]methyl]-1-(4-methylbenzoyl)-4-[2-methylpropyl(thiophene-2-carbonyl)amino]pyrrolidine-2-carboxamide (CID 23964594) is N-[[3-(aminomethyl)cyclohexyl]methyl]-1-(4-methylbenzoyl)-4-[2-methylpropyl(thiophene-2-carbonyl)amino]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[[3-(aminomethyl)cyclohexyl]methyl]-1-(4-methylbenzoyl)-4-[2-methylpropyl(thiophene-2-carbonyl)amino]pyrrolidine-2-carboxamide?
The canonical SMILES for N-[[3-(aminomethyl)cyclohexyl]methyl]-1-(4-methylbenzoyl)-4-[2-methylpropyl(thiophene-2-carbonyl)amino]pyrrolidine-2-carboxamide is Cc1ccc(C(=O)N2CC(N(CC(C)C)C(=O)c3cccs3)CC2C(=O)NCC2CCCC(CN)C2)cc1.
What is the InChIKey of N-[[3-(aminomethyl)cyclohexyl]methyl]-1-(4-methylbenzoyl)-4-[2-methylpropyl(thiophene-2-carbonyl)amino]pyrrolidine-2-carboxamide?
The InChIKey is BGTTZLNITNCLDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N4O3S/c1-20(2)18-33(30(37)27-8-5-13-38-27)25-15-26(28(35)32-17-23-7-4-6-22(14-23)16-31)34(19-25)29(36)24-11-9-21(3)10-12-24/h5,8-13,20,22-23,25-26H,4,6-7,14-19,31H2,1-3H3,(H,32,35).
What are the key properties of N-[[3-(aminomethyl)cyclohexyl]methyl]-1-(4-methylbenzoyl)-4-[2-methylpropyl(thiophene-2-carbonyl)amino]pyrrolidine-2-carboxamide?
N-[[3-(aminomethyl)cyclohexyl]methyl]-1-(4-methylbenzoyl)-4-[2-methylpropyl(thiophene-2-carbonyl)amino]pyrrolidine-2-carboxamide has a molecular weight of 538.76 g/mol, XLogP of 4.32, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(aminomethyl)cyclohexyl]methyl]-1-(4-methylbenzoyl)-4-[2-methylpropyl(thiophene-2-carbonyl)amino]pyrrolidine-2-carboxamide is sourced from PubChem (CID 23964594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).