methyl N-[(6E,10Z,11Z)-10-[amino(chloro)methylidene]-9-[[(E)-3-[2-[amino-[(Z)-hydrazinylidenemethyl]amino]-5-ethylphenyl]prop-2-enoyl]amino]-12-(aminomethyl)-3-oxo-2-azabicyclo[11.4.0]heptadeca-1(13),6,11,14,16-pentaen-16-yl]carbamate

C32H40ClN9O4 — CID 134471735

IUPACmethyl N-[(6E,10Z,11Z)-10-[amino(chloro)methylidene]-9-[[(E)-3-[2-[amino-[(Z)-hydrazinylidenemethyl]amino]-5-ethylphenyl]prop-2-enoyl]amino]-12-(aminomethyl)-3-oxo-2-azabicyclo[11.4.0]heptadeca-1(13),6,11,14,16-pentaen-16-yl]carbamate
SMILESCCc1ccc(N(N)/C=N\N)c(/C=C/C(=O)NC2C/C=C/CCC(=O)Nc3cc(NC(=O)OC)ccc3/C(CN)=C/C2=C(\N)Cl)c1
InChIInChI=1S/C32H40ClN9O4/c1-3-20-9-13-28(42(37)19-38-36)21(15-20)10-14-30(44)40-26-7-5-4-6-8-29(43)41-27-17-23(39-32(45)46-2)11-12-24(27)22(18-34)16-25(26)31(33)35/h4-5,9-17,19,26H,3,6-8,18,34-37H2,1-2H3,(H,39,45)(H,40,44)(H,41,43)/b5-4+,14-10+,22-16+,31-25+,38-19-
InChIKeyKPAMCDBFWXBRCZ-QMQXIMFRSA-N
MW650.18 g/mol
LogP3.64
Rot. Bonds8

About methyl N-[(6E,10Z,11Z)-10-[amino(chloro)methylidene]-9-[[(E)-3-[2-[amino-[(Z)-hydrazinylidenemethyl]amino]-5-ethylphenyl]prop-2-enoyl]amino]-12-(aminomethyl)-3-oxo-2-azabicyclo[11.4.0]heptadeca-1(13),6,11,14,16-pentaen-16-yl]carbamate

methyl N-[(6E,10Z,11Z)-10-[amino(chloro)methylidene]-9-[[(E)-3-[2-[amino-[(Z)-hydrazinylidenemethyl]amino]-5-ethylphenyl]prop-2-enoyl]amino]-12-(aminomethyl)-3-oxo-2-azabicyclo[11.4.0]heptadeca-1(13),6,11,14,16-pentaen-16-yl]carbamate (PubChem CID 134471735) has the molecular formula C32H40ClN9O4 and a molecular weight of 650.18 g/mol. Its IUPAC name is methyl N-[(6E,10Z,11Z)-10-[amino(chloro)methylidene]-9-[[(E)-3-[2-[amino-[(Z)-hydrazinylidenemethyl]amino]-5-ethylphenyl]prop-2-enoyl]amino]-12-(aminomethyl)-3-oxo-2-azabicyclo[11.4.0]heptadeca-1(13),6,11,14,16-pentaen-16-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(6E,10Z,11Z)-10-[amino(chloro)methylidene]-9-[[(E)-3-[2-[amino-[(Z)-hydrazinylidenemethyl]amino]-5-ethylphenyl]prop-2-enoyl]amino]-12-(aminomethyl)-3-oxo-2-azabicyclo[11.4.0]heptadeca-1(13),6,11,14,16-pentaen-16-yl]carbamate
PubChem CID134471735
Molecular FormulaC32H40ClN9O4
Molecular Weight650.18 g/mol
Exact Mass649.29
IUPAC Namemethyl N-[(6E,10Z,11Z)-10-[amino(chloro)methylidene]-9-[[(E)-3-[2-[amino-[(Z)-hydrazinylidenemethyl]amino]-5-ethylphenyl]prop-2-enoyl]amino]-12-(aminomethyl)-3-oxo-2-azabicyclo[11.4.0]heptadeca-1(13),6,11,14,16-pentaen-16-yl]carbamate
SMILESCCc1ccc(N(N)/C=N\N)c(/C=C/C(=O)NC2C/C=C/CCC(=O)Nc3cc(NC(=O)OC)ccc3/C(CN)=C/C2=C(\N)Cl)c1
InChIInChI=1S/C32H40ClN9O4/c1-3-20-9-13-28(42(37)19-38-36)21(15-20)10-14-30(44)40-26-7-5-4-6-8-29(43)41-27-17-23(39-32(45)46-2)11-12-24(27)22(18-34)16-25(26)31(33)35/h4-5,9-17,19,26H,3,6-8,18,34-37H2,1-2H3,(H,39,45)(H,40,44)(H,41,43)/b5-4+,14-10+,22-16+,31-25+,38-19-
InChIKeyKPAMCDBFWXBRCZ-QMQXIMFRSA-N
XLogP3.64
TPSA216.21 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.18
LogP ≤ 53.64
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl N-[(6E,10Z,11Z)-10-[amino(chloro)methylidene]-9-[[(E)-3-[2-[amino-[(Z)-hydrazinylidenemethyl]amino]-5-ethylphenyl]prop-2-enoyl]amino]-12-(aminomethyl)-3-oxo-2-azabicyclo[11.4.0]heptadeca-1(13),6,11,14,16-pentaen-16-yl]carbamate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl N-[(6E,10Z,11Z)-10-[amino(chloro)methylidene]-9-[[(E)-3-[2-[amino-[(Z)-hydrazinylidenemethyl]amino]-5-ethylphenyl]prop-2-enoyl]amino]-12-(aminomethyl)-3-oxo-2-azabicyclo[11.4.0]heptadeca-1(13),6,11,14,16-pentaen-16-yl]carbamate?
The IUPAC name of methyl N-[(6E,10Z,11Z)-10-[amino(chloro)methylidene]-9-[[(E)-3-[2-[amino-[(Z)-hydrazinylidenemethyl]amino]-5-ethylphenyl]prop-2-enoyl]amino]-12-(aminomethyl)-3-oxo-2-azabicyclo[11.4.0]heptadeca-1(13),6,11,14,16-pentaen-16-yl]carbamate (CID 134471735) is methyl N-[(6E,10Z,11Z)-10-[amino(chloro)methylidene]-9-[[(E)-3-[2-[amino-[(Z)-hydrazinylidenemethyl]amino]-5-ethylphenyl]prop-2-enoyl]amino]-12-(aminomethyl)-3-oxo-2-azabicyclo[11.4.0]heptadeca-1(13),6,11,14,16-pentaen-16-yl]carbamate.
What is the SMILES notation for methyl N-[(6E,10Z,11Z)-10-[amino(chloro)methylidene]-9-[[(E)-3-[2-[amino-[(Z)-hydrazinylidenemethyl]amino]-5-ethylphenyl]prop-2-enoyl]amino]-12-(aminomethyl)-3-oxo-2-azabicyclo[11.4.0]heptadeca-1(13),6,11,14,16-pentaen-16-yl]carbamate?
The canonical SMILES for methyl N-[(6E,10Z,11Z)-10-[amino(chloro)methylidene]-9-[[(E)-3-[2-[amino-[(Z)-hydrazinylidenemethyl]amino]-5-ethylphenyl]prop-2-enoyl]amino]-12-(aminomethyl)-3-oxo-2-azabicyclo[11.4.0]heptadeca-1(13),6,11,14,16-pentaen-16-yl]carbamate is CCc1ccc(N(N)/C=N\N)c(/C=C/C(=O)NC2C/C=C/CCC(=O)Nc3cc(NC(=O)OC)ccc3/C(CN)=C/C2=C(\N)Cl)c1.
What is the InChIKey of methyl N-[(6E,10Z,11Z)-10-[amino(chloro)methylidene]-9-[[(E)-3-[2-[amino-[(Z)-hydrazinylidenemethyl]amino]-5-ethylphenyl]prop-2-enoyl]amino]-12-(aminomethyl)-3-oxo-2-azabicyclo[11.4.0]heptadeca-1(13),6,11,14,16-pentaen-16-yl]carbamate?
The InChIKey is KPAMCDBFWXBRCZ-QMQXIMFRSA-N. The full InChI is InChI=1S/C32H40ClN9O4/c1-3-20-9-13-28(42(37)19-38-36)21(15-20)10-14-30(44)40-26-7-5-4-6-8-29(43)41-27-17-23(39-32(45)46-2)11-12-24(27)22(18-34)16-25(26)31(33)35/h4-5,9-17,19,26H,3,6-8,18,34-37H2,1-2H3,(H,39,45)(H,40,44)(H,41,43)/b5-4+,14-10+,22-16+,31-25+,38-19-.
What are the key properties of methyl N-[(6E,10Z,11Z)-10-[amino(chloro)methylidene]-9-[[(E)-3-[2-[amino-[(Z)-hydrazinylidenemethyl]amino]-5-ethylphenyl]prop-2-enoyl]amino]-12-(aminomethyl)-3-oxo-2-azabicyclo[11.4.0]heptadeca-1(13),6,11,14,16-pentaen-16-yl]carbamate?
methyl N-[(6E,10Z,11Z)-10-[amino(chloro)methylidene]-9-[[(E)-3-[2-[amino-[(Z)-hydrazinylidenemethyl]amino]-5-ethylphenyl]prop-2-enoyl]amino]-12-(aminomethyl)-3-oxo-2-azabicyclo[11.4.0]heptadeca-1(13),6,11,14,16-pentaen-16-yl]carbamate has a molecular weight of 650.18 g/mol, XLogP of 3.64, 8 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(6E,10Z,11Z)-10-[amino(chloro)methylidene]-9-[[(E)-3-[2-[amino-[(Z)-hydrazinylidenemethyl]amino]-5-ethylphenyl]prop-2-enoyl]amino]-12-(aminomethyl)-3-oxo-2-azabicyclo[11.4.0]heptadeca-1(13),6,11,14,16-pentaen-16-yl]carbamate is sourced from PubChem (CID 134471735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).