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

C35H48N4O4S — CID 174344406

IUPACmethyl N-[[5-[[[C-butyl-N-(1-formylcyclopentyl)carbonimidoyl]-methylamino]methyl]-2-[2-[[(3Z)-4-methoxy-3-methylpenta-1,3-dien-2-yl]amino]sulfanylphenyl]phenyl]methyl]carbamate
SMILESC=C(NSc1ccccc1-c1ccc(CN(C)/C(CCCC)=N/C2(C=O)CCCC2)cc1CNC(=O)OC)/C(C)=C(/C)OC
InChIInChI=1S/C35H48N4O4S/c1-8-9-16-33(37-35(24-40)19-12-13-20-35)39(5)23-28-17-18-30(29(21-28)22-36-34(41)43-7)31-14-10-11-15-32(31)44-38-26(3)25(2)27(4)42-6/h10-11,14-15,17-18,21,24,38H,3,8-9,12-13,16,19-20,22-23H2,1-2,4-7H3,(H,36,41)/b27-25-,37-33+
InChIKeyHTXKCAGYQRFHPA-PHKZDCJUSA-N
MW620.86 g/mol
LogP7.79
Rot. Bonds15

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

methyl N-[[5-[[[C-butyl-N-(1-formylcyclopentyl)carbonimidoyl]-methylamino]methyl]-2-[2-[[(3Z)-4-methoxy-3-methylpenta-1,3-dien-2-yl]amino]sulfanylphenyl]phenyl]methyl]carbamate (PubChem CID 174344406) has the molecular formula C35H48N4O4S and a molecular weight of 620.86 g/mol. Its IUPAC name is methyl N-[[5-[[[C-butyl-N-(1-formylcyclopentyl)carbonimidoyl]-methylamino]methyl]-2-[2-[[(3Z)-4-methoxy-3-methylpenta-1,3-dien-2-yl]amino]sulfanylphenyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Namemethyl N-[[5-[[[C-butyl-N-(1-formylcyclopentyl)carbonimidoyl]-methylamino]methyl]-2-[2-[[(3Z)-4-methoxy-3-methylpenta-1,3-dien-2-yl]amino]sulfanylphenyl]phenyl]methyl]carbamate
PubChem CID174344406
Molecular FormulaC35H48N4O4S
Molecular Weight620.86 g/mol
Exact Mass620.34
IUPAC Namemethyl N-[[5-[[[C-butyl-N-(1-formylcyclopentyl)carbonimidoyl]-methylamino]methyl]-2-[2-[[(3Z)-4-methoxy-3-methylpenta-1,3-dien-2-yl]amino]sulfanylphenyl]phenyl]methyl]carbamate
SMILESC=C(NSc1ccccc1-c1ccc(CN(C)/C(CCCC)=N/C2(C=O)CCCC2)cc1CNC(=O)OC)/C(C)=C(/C)OC
InChIInChI=1S/C35H48N4O4S/c1-8-9-16-33(37-35(24-40)19-12-13-20-35)39(5)23-28-17-18-30(29(21-28)22-36-34(41)43-7)31-14-10-11-15-32(31)44-38-26(3)25(2)27(4)42-6/h10-11,14-15,17-18,21,24,38H,3,8-9,12-13,16,19-20,22-23H2,1-2,4-7H3,(H,36,41)/b27-25-,37-33+
InChIKeyHTXKCAGYQRFHPA-PHKZDCJUSA-N
XLogP7.79
TPSA92.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.86
LogP ≤ 57.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}

Analyze methyl N-[[5-[[[C-butyl-N-(1-formylcyclopentyl)carbonimidoyl]-methylamino]methyl]-2-[2-[[(3Z)-4-methoxy-3-methylpenta-1,3-dien-2-yl]amino]sulfanylphenyl]phenyl]methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[[5-[[[C-butyl-N-(1-formylcyclopentyl)carbonimidoyl]-methylamino]methyl]-2-[2-[[(3Z)-4-methoxy-3-methylpenta-1,3-dien-2-yl]amino]sulfanylphenyl]phenyl]methyl]carbamate?
The IUPAC name of methyl N-[[5-[[[C-butyl-N-(1-formylcyclopentyl)carbonimidoyl]-methylamino]methyl]-2-[2-[[(3Z)-4-methoxy-3-methylpenta-1,3-dien-2-yl]amino]sulfanylphenyl]phenyl]methyl]carbamate (CID 174344406) is methyl N-[[5-[[[C-butyl-N-(1-formylcyclopentyl)carbonimidoyl]-methylamino]methyl]-2-[2-[[(3Z)-4-methoxy-3-methylpenta-1,3-dien-2-yl]amino]sulfanylphenyl]phenyl]methyl]carbamate.
What is the SMILES notation for methyl N-[[5-[[[C-butyl-N-(1-formylcyclopentyl)carbonimidoyl]-methylamino]methyl]-2-[2-[[(3Z)-4-methoxy-3-methylpenta-1,3-dien-2-yl]amino]sulfanylphenyl]phenyl]methyl]carbamate?
The canonical SMILES for methyl N-[[5-[[[C-butyl-N-(1-formylcyclopentyl)carbonimidoyl]-methylamino]methyl]-2-[2-[[(3Z)-4-methoxy-3-methylpenta-1,3-dien-2-yl]amino]sulfanylphenyl]phenyl]methyl]carbamate is C=C(NSc1ccccc1-c1ccc(CN(C)/C(CCCC)=N/C2(C=O)CCCC2)cc1CNC(=O)OC)/C(C)=C(/C)OC.
What is the InChIKey of methyl N-[[5-[[[C-butyl-N-(1-formylcyclopentyl)carbonimidoyl]-methylamino]methyl]-2-[2-[[(3Z)-4-methoxy-3-methylpenta-1,3-dien-2-yl]amino]sulfanylphenyl]phenyl]methyl]carbamate?
The InChIKey is HTXKCAGYQRFHPA-PHKZDCJUSA-N. The full InChI is InChI=1S/C35H48N4O4S/c1-8-9-16-33(37-35(24-40)19-12-13-20-35)39(5)23-28-17-18-30(29(21-28)22-36-34(41)43-7)31-14-10-11-15-32(31)44-38-26(3)25(2)27(4)42-6/h10-11,14-15,17-18,21,24,38H,3,8-9,12-13,16,19-20,22-23H2,1-2,4-7H3,(H,36,41)/b27-25-,37-33+.
What are the key properties of methyl N-[[5-[[[C-butyl-N-(1-formylcyclopentyl)carbonimidoyl]-methylamino]methyl]-2-[2-[[(3Z)-4-methoxy-3-methylpenta-1,3-dien-2-yl]amino]sulfanylphenyl]phenyl]methyl]carbamate?
methyl N-[[5-[[[C-butyl-N-(1-formylcyclopentyl)carbonimidoyl]-methylamino]methyl]-2-[2-[[(3Z)-4-methoxy-3-methylpenta-1,3-dien-2-yl]amino]sulfanylphenyl]phenyl]methyl]carbamate has a molecular weight of 620.86 g/mol, XLogP of 7.79, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[5-[[[C-butyl-N-(1-formylcyclopentyl)carbonimidoyl]-methylamino]methyl]-2-[2-[[(3Z)-4-methoxy-3-methylpenta-1,3-dien-2-yl]amino]sulfanylphenyl]phenyl]methyl]carbamate is sourced from PubChem (CID 174344406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).