N-[4-[2-[[5-[4-(1-amino-3-hydroxy-3-methylcyclobutyl)phenyl]-4-thiophen-3-yl-2-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-N-methylpropanamide

C32H40N4O3S — CID 121438989

IUPACN-[4-[2-[[5-[4-(1-amino-3-hydroxy-3-methylcyclobutyl)phenyl]-4-thiophen-3-yl-2-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-N-methylpropanamide
SMILESCCC(=O)N(C)C1CCC(CC(=O)Nc2cc(-c3ccsc3)c(-c3ccc(C4(N)CC(C)(O)C4)cc3)cn2)CC1
InChIInChI=1S/C32H40N4O3S/c1-4-30(38)36(3)25-11-5-21(6-12-25)15-29(37)35-28-16-26(23-13-14-40-18-23)27(17-34-28)22-7-9-24(10-8-22)32(33)19-31(2,39)20-32/h7-10,13-14,16-18,21,25,39H,4-6,11-12,15,19-20,33H2,1-3H3,(H,34,35,37)
InChIKeyUYFCLLQWCBVSEF-UHFFFAOYSA-N
MW560.76 g/mol
LogP5.93
Rot. Bonds8

About N-[4-[2-[[5-[4-(1-amino-3-hydroxy-3-methylcyclobutyl)phenyl]-4-thiophen-3-yl-2-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-N-methylpropanamide

N-[4-[2-[[5-[4-(1-amino-3-hydroxy-3-methylcyclobutyl)phenyl]-4-thiophen-3-yl-2-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-N-methylpropanamide (PubChem CID 121438989) has the molecular formula C32H40N4O3S and a molecular weight of 560.76 g/mol. Its IUPAC name is N-[4-[2-[[5-[4-(1-amino-3-hydroxy-3-methylcyclobutyl)phenyl]-4-thiophen-3-yl-2-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-N-methylpropanamide.

Molecular Properties

Compound NameN-[4-[2-[[5-[4-(1-amino-3-hydroxy-3-methylcyclobutyl)phenyl]-4-thiophen-3-yl-2-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-N-methylpropanamide
PubChem CID121438989
Molecular FormulaC32H40N4O3S
Molecular Weight560.76 g/mol
Exact Mass560.28
IUPAC NameN-[4-[2-[[5-[4-(1-amino-3-hydroxy-3-methylcyclobutyl)phenyl]-4-thiophen-3-yl-2-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-N-methylpropanamide
SMILESCCC(=O)N(C)C1CCC(CC(=O)Nc2cc(-c3ccsc3)c(-c3ccc(C4(N)CC(C)(O)C4)cc3)cn2)CC1
InChIInChI=1S/C32H40N4O3S/c1-4-30(38)36(3)25-11-5-21(6-12-25)15-29(37)35-28-16-26(23-13-14-40-18-23)27(17-34-28)22-7-9-24(10-8-22)32(33)19-31(2,39)20-32/h7-10,13-14,16-18,21,25,39H,4-6,11-12,15,19-20,33H2,1-3H3,(H,34,35,37)
InChIKeyUYFCLLQWCBVSEF-UHFFFAOYSA-N
XLogP5.93
TPSA108.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.76
LogP ≤ 55.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[4-[2-[[5-[4-(1-amino-3-hydroxy-3-methylcyclobutyl)phenyl]-4-thiophen-3-yl-2-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-N-methylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[5-[4-(1-amino-3-hydroxy-3-methylcyclobutyl)phenyl]-4-thiophen-3-yl-2-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-N-methylpropanamide?
The IUPAC name of N-[4-[2-[[5-[4-(1-amino-3-hydroxy-3-methylcyclobutyl)phenyl]-4-thiophen-3-yl-2-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-N-methylpropanamide (CID 121438989) is N-[4-[2-[[5-[4-(1-amino-3-hydroxy-3-methylcyclobutyl)phenyl]-4-thiophen-3-yl-2-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-N-methylpropanamide.
What is the SMILES notation for N-[4-[2-[[5-[4-(1-amino-3-hydroxy-3-methylcyclobutyl)phenyl]-4-thiophen-3-yl-2-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-N-methylpropanamide?
The canonical SMILES for N-[4-[2-[[5-[4-(1-amino-3-hydroxy-3-methylcyclobutyl)phenyl]-4-thiophen-3-yl-2-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-N-methylpropanamide is CCC(=O)N(C)C1CCC(CC(=O)Nc2cc(-c3ccsc3)c(-c3ccc(C4(N)CC(C)(O)C4)cc3)cn2)CC1.
What is the InChIKey of N-[4-[2-[[5-[4-(1-amino-3-hydroxy-3-methylcyclobutyl)phenyl]-4-thiophen-3-yl-2-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-N-methylpropanamide?
The InChIKey is UYFCLLQWCBVSEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N4O3S/c1-4-30(38)36(3)25-11-5-21(6-12-25)15-29(37)35-28-16-26(23-13-14-40-18-23)27(17-34-28)22-7-9-24(10-8-22)32(33)19-31(2,39)20-32/h7-10,13-14,16-18,21,25,39H,4-6,11-12,15,19-20,33H2,1-3H3,(H,34,35,37).
What are the key properties of N-[4-[2-[[5-[4-(1-amino-3-hydroxy-3-methylcyclobutyl)phenyl]-4-thiophen-3-yl-2-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-N-methylpropanamide?
N-[4-[2-[[5-[4-(1-amino-3-hydroxy-3-methylcyclobutyl)phenyl]-4-thiophen-3-yl-2-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-N-methylpropanamide has a molecular weight of 560.76 g/mol, XLogP of 5.93, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[[5-[4-(1-amino-3-hydroxy-3-methylcyclobutyl)phenyl]-4-thiophen-3-yl-2-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-N-methylpropanamide is sourced from PubChem (CID 121438989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).