N-[[5-[[[C-butyl-N-(1-formylcyclopentyl)carbonimidoyl]-methylamino]methyl]-2-[2-[[(3Z)-3-cyclopropyl-4-methoxypenta-1,3-dien-2-yl]amino]sulfanylphenyl]phenyl]methyl]-N,3,3-trimethylbutanamide

C42H60N4O3S — CID 174350155

IUPACN-[[5-[[[C-butyl-N-(1-formylcyclopentyl)carbonimidoyl]-methylamino]methyl]-2-[2-[[(3Z)-3-cyclopropyl-4-methoxypenta-1,3-dien-2-yl]amino]sulfanylphenyl]phenyl]methyl]-N,3,3-trimethylbutanamide
SMILESC=C(NSc1ccccc1-c1ccc(CN(C)/C(CCCC)=N/C2(C=O)CCCC2)cc1CN(C)C(=O)CC(C)(C)C)/C(=C(/C)OC)C1CC1
InChIInChI=1S/C42H60N4O3S/c1-10-11-18-38(43-42(29-47)23-14-15-24-42)45(7)27-32-19-22-35(34(25-32)28-46(8)39(48)26-41(4,5)6)36-16-12-13-17-37(36)50-44-30(2)40(31(3)49-9)33-20-21-33/h12-13,16-17,19,22,25,29,33,44H,2,10-11,14-15,18,20-21,23-24,26-28H2,1,3-9H3/b40-31+,43-38+
InChIKeyUUQRNIQMISHKAK-DOEVHMLTSA-N
MW701.03 g/mol
LogP9.72
Rot. Bonds17

About N-[[5-[[[C-butyl-N-(1-formylcyclopentyl)carbonimidoyl]-methylamino]methyl]-2-[2-[[(3Z)-3-cyclopropyl-4-methoxypenta-1,3-dien-2-yl]amino]sulfanylphenyl]phenyl]methyl]-N,3,3-trimethylbutanamide

N-[[5-[[[C-butyl-N-(1-formylcyclopentyl)carbonimidoyl]-methylamino]methyl]-2-[2-[[(3Z)-3-cyclopropyl-4-methoxypenta-1,3-dien-2-yl]amino]sulfanylphenyl]phenyl]methyl]-N,3,3-trimethylbutanamide (PubChem CID 174350155) has the molecular formula C42H60N4O3S and a molecular weight of 701.03 g/mol. Its IUPAC name is N-[[5-[[[C-butyl-N-(1-formylcyclopentyl)carbonimidoyl]-methylamino]methyl]-2-[2-[[(3Z)-3-cyclopropyl-4-methoxypenta-1,3-dien-2-yl]amino]sulfanylphenyl]phenyl]methyl]-N,3,3-trimethylbutanamide.

Molecular Properties

Compound NameN-[[5-[[[C-butyl-N-(1-formylcyclopentyl)carbonimidoyl]-methylamino]methyl]-2-[2-[[(3Z)-3-cyclopropyl-4-methoxypenta-1,3-dien-2-yl]amino]sulfanylphenyl]phenyl]methyl]-N,3,3-trimethylbutanamide
PubChem CID174350155
Molecular FormulaC42H60N4O3S
Molecular Weight701.03 g/mol
Exact Mass700.44
IUPAC NameN-[[5-[[[C-butyl-N-(1-formylcyclopentyl)carbonimidoyl]-methylamino]methyl]-2-[2-[[(3Z)-3-cyclopropyl-4-methoxypenta-1,3-dien-2-yl]amino]sulfanylphenyl]phenyl]methyl]-N,3,3-trimethylbutanamide
SMILESC=C(NSc1ccccc1-c1ccc(CN(C)/C(CCCC)=N/C2(C=O)CCCC2)cc1CN(C)C(=O)CC(C)(C)C)/C(=C(/C)OC)C1CC1
InChIInChI=1S/C42H60N4O3S/c1-10-11-18-38(43-42(29-47)23-14-15-24-42)45(7)27-32-19-22-35(34(25-32)28-46(8)39(48)26-41(4,5)6)36-16-12-13-17-37(36)50-44-30(2)40(31(3)49-9)33-20-21-33/h12-13,16-17,19,22,25,29,33,44H,2,10-11,14-15,18,20-21,23-24,26-28H2,1,3-9H3/b40-31+,43-38+
InChIKeyUUQRNIQMISHKAK-DOEVHMLTSA-N
XLogP9.72
TPSA74.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.03
LogP ≤ 59.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[[[C-butyl-N-(1-formylcyclopentyl)carbonimidoyl]-methylamino]methyl]-2-[2-[[(3Z)-3-cyclopropyl-4-methoxypenta-1,3-dien-2-yl]amino]sulfanylphenyl]phenyl]methyl]-N,3,3-trimethylbutanamide?
The IUPAC name of N-[[5-[[[C-butyl-N-(1-formylcyclopentyl)carbonimidoyl]-methylamino]methyl]-2-[2-[[(3Z)-3-cyclopropyl-4-methoxypenta-1,3-dien-2-yl]amino]sulfanylphenyl]phenyl]methyl]-N,3,3-trimethylbutanamide (CID 174350155) is N-[[5-[[[C-butyl-N-(1-formylcyclopentyl)carbonimidoyl]-methylamino]methyl]-2-[2-[[(3Z)-3-cyclopropyl-4-methoxypenta-1,3-dien-2-yl]amino]sulfanylphenyl]phenyl]methyl]-N,3,3-trimethylbutanamide.
What is the SMILES notation for N-[[5-[[[C-butyl-N-(1-formylcyclopentyl)carbonimidoyl]-methylamino]methyl]-2-[2-[[(3Z)-3-cyclopropyl-4-methoxypenta-1,3-dien-2-yl]amino]sulfanylphenyl]phenyl]methyl]-N,3,3-trimethylbutanamide?
The canonical SMILES for N-[[5-[[[C-butyl-N-(1-formylcyclopentyl)carbonimidoyl]-methylamino]methyl]-2-[2-[[(3Z)-3-cyclopropyl-4-methoxypenta-1,3-dien-2-yl]amino]sulfanylphenyl]phenyl]methyl]-N,3,3-trimethylbutanamide is C=C(NSc1ccccc1-c1ccc(CN(C)/C(CCCC)=N/C2(C=O)CCCC2)cc1CN(C)C(=O)CC(C)(C)C)/C(=C(/C)OC)C1CC1.
What is the InChIKey of N-[[5-[[[C-butyl-N-(1-formylcyclopentyl)carbonimidoyl]-methylamino]methyl]-2-[2-[[(3Z)-3-cyclopropyl-4-methoxypenta-1,3-dien-2-yl]amino]sulfanylphenyl]phenyl]methyl]-N,3,3-trimethylbutanamide?
The InChIKey is UUQRNIQMISHKAK-DOEVHMLTSA-N. The full InChI is InChI=1S/C42H60N4O3S/c1-10-11-18-38(43-42(29-47)23-14-15-24-42)45(7)27-32-19-22-35(34(25-32)28-46(8)39(48)26-41(4,5)6)36-16-12-13-17-37(36)50-44-30(2)40(31(3)49-9)33-20-21-33/h12-13,16-17,19,22,25,29,33,44H,2,10-11,14-15,18,20-21,23-24,26-28H2,1,3-9H3/b40-31+,43-38+.
What are the key properties of N-[[5-[[[C-butyl-N-(1-formylcyclopentyl)carbonimidoyl]-methylamino]methyl]-2-[2-[[(3Z)-3-cyclopropyl-4-methoxypenta-1,3-dien-2-yl]amino]sulfanylphenyl]phenyl]methyl]-N,3,3-trimethylbutanamide?
N-[[5-[[[C-butyl-N-(1-formylcyclopentyl)carbonimidoyl]-methylamino]methyl]-2-[2-[[(3Z)-3-cyclopropyl-4-methoxypenta-1,3-dien-2-yl]amino]sulfanylphenyl]phenyl]methyl]-N,3,3-trimethylbutanamide has a molecular weight of 701.03 g/mol, XLogP of 9.72, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[[[C-butyl-N-(1-formylcyclopentyl)carbonimidoyl]-methylamino]methyl]-2-[2-[[(3Z)-3-cyclopropyl-4-methoxypenta-1,3-dien-2-yl]amino]sulfanylphenyl]phenyl]methyl]-N,3,3-trimethylbutanamide is sourced from PubChem (CID 174350155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).