N-[5-[bis(3-cyclopentylpropyl)amino]-2-[(3E)-3-(1-tert-butyl-3-methyl-5-oxopyrazol-4-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]phenyl]-2,2-dimethylbutanamide

C40H58N4O4 — CID 154595540

IUPACN-[5-[bis(3-cyclopentylpropyl)amino]-2-[(3E)-3-(1-tert-butyl-3-methyl-5-oxopyrazol-4-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]phenyl]-2,2-dimethylbutanamide
SMILESCCC(C)(C)C(=O)Nc1cc(N(CCCC2CCCC2)CCCC2CCCC2)ccc1C1=C(O)/C(=C2\C(=O)N(C(C)(C)C)N=C2C)C1=O
InChIInChI=1S/C40H58N4O4/c1-8-40(6,7)38(48)41-31-25-29(43(23-13-19-27-15-9-10-16-27)24-14-20-28-17-11-12-18-28)21-22-30(31)33-35(45)34(36(33)46)32-26(2)42-44(37(32)47)39(3,4)5/h21-22,25,27-28,45H,8-20,23-24H2,1-7H3,(H,41,48)/b34-32+
InChIKeyOXLQETLUQJCLCA-NWBJSICCSA-N
MW658.93 g/mol
LogP8.97
Rot. Bonds13

About N-[5-[bis(3-cyclopentylpropyl)amino]-2-[(3E)-3-(1-tert-butyl-3-methyl-5-oxopyrazol-4-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]phenyl]-2,2-dimethylbutanamide

N-[5-[bis(3-cyclopentylpropyl)amino]-2-[(3E)-3-(1-tert-butyl-3-methyl-5-oxopyrazol-4-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]phenyl]-2,2-dimethylbutanamide (PubChem CID 154595540) has the molecular formula C40H58N4O4 and a molecular weight of 658.93 g/mol. Its IUPAC name is N-[5-[bis(3-cyclopentylpropyl)amino]-2-[(3E)-3-(1-tert-butyl-3-methyl-5-oxopyrazol-4-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]phenyl]-2,2-dimethylbutanamide.

Molecular Properties

Compound NameN-[5-[bis(3-cyclopentylpropyl)amino]-2-[(3E)-3-(1-tert-butyl-3-methyl-5-oxopyrazol-4-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]phenyl]-2,2-dimethylbutanamide
PubChem CID154595540
Molecular FormulaC40H58N4O4
Molecular Weight658.93 g/mol
Exact Mass658.45
IUPAC NameN-[5-[bis(3-cyclopentylpropyl)amino]-2-[(3E)-3-(1-tert-butyl-3-methyl-5-oxopyrazol-4-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]phenyl]-2,2-dimethylbutanamide
SMILESCCC(C)(C)C(=O)Nc1cc(N(CCCC2CCCC2)CCCC2CCCC2)ccc1C1=C(O)/C(=C2\C(=O)N(C(C)(C)C)N=C2C)C1=O
InChIInChI=1S/C40H58N4O4/c1-8-40(6,7)38(48)41-31-25-29(43(23-13-19-27-15-9-10-16-27)24-14-20-28-17-11-12-18-28)21-22-30(31)33-35(45)34(36(33)46)32-26(2)42-44(37(32)47)39(3,4)5/h21-22,25,27-28,45H,8-20,23-24H2,1-7H3,(H,41,48)/b34-32+
InChIKeyOXLQETLUQJCLCA-NWBJSICCSA-N
XLogP8.97
TPSA102.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.93
LogP ≤ 58.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[bis(3-cyclopentylpropyl)amino]-2-[(3E)-3-(1-tert-butyl-3-methyl-5-oxopyrazol-4-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]phenyl]-2,2-dimethylbutanamide?
The IUPAC name of N-[5-[bis(3-cyclopentylpropyl)amino]-2-[(3E)-3-(1-tert-butyl-3-methyl-5-oxopyrazol-4-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]phenyl]-2,2-dimethylbutanamide (CID 154595540) is N-[5-[bis(3-cyclopentylpropyl)amino]-2-[(3E)-3-(1-tert-butyl-3-methyl-5-oxopyrazol-4-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]phenyl]-2,2-dimethylbutanamide.
What is the SMILES notation for N-[5-[bis(3-cyclopentylpropyl)amino]-2-[(3E)-3-(1-tert-butyl-3-methyl-5-oxopyrazol-4-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]phenyl]-2,2-dimethylbutanamide?
The canonical SMILES for N-[5-[bis(3-cyclopentylpropyl)amino]-2-[(3E)-3-(1-tert-butyl-3-methyl-5-oxopyrazol-4-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]phenyl]-2,2-dimethylbutanamide is CCC(C)(C)C(=O)Nc1cc(N(CCCC2CCCC2)CCCC2CCCC2)ccc1C1=C(O)/C(=C2\C(=O)N(C(C)(C)C)N=C2C)C1=O.
What is the InChIKey of N-[5-[bis(3-cyclopentylpropyl)amino]-2-[(3E)-3-(1-tert-butyl-3-methyl-5-oxopyrazol-4-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]phenyl]-2,2-dimethylbutanamide?
The InChIKey is OXLQETLUQJCLCA-NWBJSICCSA-N. The full InChI is InChI=1S/C40H58N4O4/c1-8-40(6,7)38(48)41-31-25-29(43(23-13-19-27-15-9-10-16-27)24-14-20-28-17-11-12-18-28)21-22-30(31)33-35(45)34(36(33)46)32-26(2)42-44(37(32)47)39(3,4)5/h21-22,25,27-28,45H,8-20,23-24H2,1-7H3,(H,41,48)/b34-32+.
What are the key properties of N-[5-[bis(3-cyclopentylpropyl)amino]-2-[(3E)-3-(1-tert-butyl-3-methyl-5-oxopyrazol-4-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]phenyl]-2,2-dimethylbutanamide?
N-[5-[bis(3-cyclopentylpropyl)amino]-2-[(3E)-3-(1-tert-butyl-3-methyl-5-oxopyrazol-4-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]phenyl]-2,2-dimethylbutanamide has a molecular weight of 658.93 g/mol, XLogP of 8.97, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[bis(3-cyclopentylpropyl)amino]-2-[(3E)-3-(1-tert-butyl-3-methyl-5-oxopyrazol-4-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]phenyl]-2,2-dimethylbutanamide is sourced from PubChem (CID 154595540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).