butyl N-[amino-[4-[3-[3-formyl-4-(pyrrolidine-1-carbonyl)phenyl]prop-2-ynylamino]phenyl]methylidene]carbamate

C27H30N4O4 — CID 57236126

IUPACbutyl N-[amino-[4-[3-[3-formyl-4-(pyrrolidine-1-carbonyl)phenyl]prop-2-ynylamino]phenyl]methylidene]carbamate
SMILESCCCCOC(=O)N=C(N)c1ccc(NCC#Cc2ccc(C(=O)N3CCCC3)c(C=O)c2)cc1
InChIInChI=1S/C27H30N4O4/c1-2-3-17-35-27(34)30-25(28)21-9-11-23(12-10-21)29-14-6-7-20-8-13-24(22(18-20)19-32)26(33)31-15-4-5-16-31/h8-13,18-19,29H,2-5,14-17H2,1H3,(H2,28,30,34)
InChIKeyYGAMAZJQGYXKKN-UHFFFAOYSA-N
MW474.56 g/mol
LogP3.84
Rot. Bonds8

About butyl N-[amino-[4-[3-[3-formyl-4-(pyrrolidine-1-carbonyl)phenyl]prop-2-ynylamino]phenyl]methylidene]carbamate

butyl N-[amino-[4-[3-[3-formyl-4-(pyrrolidine-1-carbonyl)phenyl]prop-2-ynylamino]phenyl]methylidene]carbamate (PubChem CID 57236126) has the molecular formula C27H30N4O4 and a molecular weight of 474.56 g/mol. Its IUPAC name is butyl N-[amino-[4-[3-[3-formyl-4-(pyrrolidine-1-carbonyl)phenyl]prop-2-ynylamino]phenyl]methylidene]carbamate.

Molecular Properties

Compound Namebutyl N-[amino-[4-[3-[3-formyl-4-(pyrrolidine-1-carbonyl)phenyl]prop-2-ynylamino]phenyl]methylidene]carbamate
PubChem CID57236126
Molecular FormulaC27H30N4O4
Molecular Weight474.56 g/mol
Exact Mass474.23
IUPAC Namebutyl N-[amino-[4-[3-[3-formyl-4-(pyrrolidine-1-carbonyl)phenyl]prop-2-ynylamino]phenyl]methylidene]carbamate
SMILESCCCCOC(=O)N=C(N)c1ccc(NCC#Cc2ccc(C(=O)N3CCCC3)c(C=O)c2)cc1
InChIInChI=1S/C27H30N4O4/c1-2-3-17-35-27(34)30-25(28)21-9-11-23(12-10-21)29-14-6-7-20-8-13-24(22(18-20)19-32)26(33)31-15-4-5-16-31/h8-13,18-19,29H,2-5,14-17H2,1H3,(H2,28,30,34)
InChIKeyYGAMAZJQGYXKKN-UHFFFAOYSA-N
XLogP3.84
TPSA114.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze butyl N-[amino-[4-[3-[3-formyl-4-(pyrrolidine-1-carbonyl)phenyl]prop-2-ynylamino]phenyl]methylidene]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

butyl N-[amino-[4-[3-[3-methyl-4-(2-methylpyrrolidine-1-carbonyl)phenyl]prop-2-ynylamino]phenyl]methylidene]carbamate
CID 57276228
ethyl 2-[5-[3-[4-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]anilino]prop-1-ynyl]-2-(pyrrolidine-1-carbonyl)phenyl]acetate
CID 18404964
ethyl 2-[[2-[5-[3-[4-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]anilino]prop-1-ynyl]-2-(pyrrolidine-1-carbonyl)phenyl]acetyl]amino]acetate
CID 18404823
ethyl (E)-3-[5-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2-(pyrrolidine-1-carbonyl)phenyl]prop-2-enoate
CID 18404824
4-[3-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]prop-2-ynylamino]benzenecarboximidamide
CID 18404907
butyl N-[4-[3-[3-methyl-4-(morpholine-4-carbonyl)phenyl]prop-2-ynylamino]benzenecarboximidoyl]carbamate
CID 173277542
butyl N-[amino-[4-[3-[2-methyl-4-[methyl(phenyl)carbamoyl]phenyl]prop-2-ynylamino]phenyl]methylidene]carbamate
CID 57209394
methyl 3-[4-[3-[4-(N'-butoxycarbonylcarbamimidoyl)anilino]prop-1-ynyl]-N-(cyclopropanecarbonyl)-2,5-dimethylanilino]propanoate
CID 57135617
tert-butyl (NE)-N-[amino-[4-[3-[4-(2-methylpyrrolidine-1-carbonyl)phenyl]prop-2-ynylamino]phenyl]methylidene]carbamate
CID 18405010
3-[3-[4-(pyrrolidine-1-carbonyl)phenyl]prop-2-ynylamino]benzenecarboximidamide
CID 22241150
butyl N-[4-[3-[4-(2-methylpyrrolidine-1-carbonyl)phenyl]prop-2-ynylamino]benzenecarboximidoyl]carbamate
CID 173277310
ethyl 3-[3-methyl-1-[4-[3-[4-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]anilino]prop-1-ynyl]benzoyl]pyrrolidin-2-yl]propanoate
CID 18404918

Frequently Asked Questions

What is the IUPAC name of butyl N-[amino-[4-[3-[3-formyl-4-(pyrrolidine-1-carbonyl)phenyl]prop-2-ynylamino]phenyl]methylidene]carbamate?
The IUPAC name of butyl N-[amino-[4-[3-[3-formyl-4-(pyrrolidine-1-carbonyl)phenyl]prop-2-ynylamino]phenyl]methylidene]carbamate (CID 57236126) is butyl N-[amino-[4-[3-[3-formyl-4-(pyrrolidine-1-carbonyl)phenyl]prop-2-ynylamino]phenyl]methylidene]carbamate.
What is the SMILES notation for butyl N-[amino-[4-[3-[3-formyl-4-(pyrrolidine-1-carbonyl)phenyl]prop-2-ynylamino]phenyl]methylidene]carbamate?
The canonical SMILES for butyl N-[amino-[4-[3-[3-formyl-4-(pyrrolidine-1-carbonyl)phenyl]prop-2-ynylamino]phenyl]methylidene]carbamate is CCCCOC(=O)N=C(N)c1ccc(NCC#Cc2ccc(C(=O)N3CCCC3)c(C=O)c2)cc1.
What is the InChIKey of butyl N-[amino-[4-[3-[3-formyl-4-(pyrrolidine-1-carbonyl)phenyl]prop-2-ynylamino]phenyl]methylidene]carbamate?
The InChIKey is YGAMAZJQGYXKKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O4/c1-2-3-17-35-27(34)30-25(28)21-9-11-23(12-10-21)29-14-6-7-20-8-13-24(22(18-20)19-32)26(33)31-15-4-5-16-31/h8-13,18-19,29H,2-5,14-17H2,1H3,(H2,28,30,34).
What are the key properties of butyl N-[amino-[4-[3-[3-formyl-4-(pyrrolidine-1-carbonyl)phenyl]prop-2-ynylamino]phenyl]methylidene]carbamate?
butyl N-[amino-[4-[3-[3-formyl-4-(pyrrolidine-1-carbonyl)phenyl]prop-2-ynylamino]phenyl]methylidene]carbamate has a molecular weight of 474.56 g/mol, XLogP of 3.84, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[amino-[4-[3-[3-formyl-4-(pyrrolidine-1-carbonyl)phenyl]prop-2-ynylamino]phenyl]methylidene]carbamate is sourced from PubChem (CID 57236126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).