methyl N-[(11E,14S)-14-[[(E)-3-[2-[amino-[(Z)-hydrazinylidenemethyl]amino]-5-chlorophenyl]prop-2-enoyl]amino]-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,11,15-hexaen-5-yl]carbamate

C27H28ClN9O4 — CID 155028830

IUPACmethyl N-[(11E,14S)-14-[[(E)-3-[2-[amino-[(Z)-hydrazinylidenemethyl]amino]-5-chlorophenyl]prop-2-enoyl]amino]-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,11,15-hexaen-5-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(c1)NC(=O)C/C=C/C[C@H](NC(=O)/C=C/c1cc(Cl)ccc1N(N)/C=N\N)c1ncc-2[nH]1
InChIInChI=1S/C27H28ClN9O4/c1-41-27(40)33-18-8-9-19-21(13-18)35-24(38)5-3-2-4-20(26-31-14-22(19)36-26)34-25(39)11-6-16-12-17(28)7-10-23(16)37(30)15-32-29/h2-3,6-15,20H,4-5,29-30H2,1H3,(H,31,36)(H,33,40)(H,34,39)(H,35,38)/b3-2+,11-6+,32-15-/t20-/m0/s1
InChIKeyGUPATJKYQGUYHJ-KFIPXOIYSA-N
MW578.03 g/mol
LogP3.65
Rot. Bonds6

About methyl N-[(11E,14S)-14-[[(E)-3-[2-[amino-[(Z)-hydrazinylidenemethyl]amino]-5-chlorophenyl]prop-2-enoyl]amino]-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,11,15-hexaen-5-yl]carbamate

methyl N-[(11E,14S)-14-[[(E)-3-[2-[amino-[(Z)-hydrazinylidenemethyl]amino]-5-chlorophenyl]prop-2-enoyl]amino]-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,11,15-hexaen-5-yl]carbamate (PubChem CID 155028830) has the molecular formula C27H28ClN9O4 and a molecular weight of 578.03 g/mol. Its IUPAC name is methyl N-[(11E,14S)-14-[[(E)-3-[2-[amino-[(Z)-hydrazinylidenemethyl]amino]-5-chlorophenyl]prop-2-enoyl]amino]-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,11,15-hexaen-5-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(11E,14S)-14-[[(E)-3-[2-[amino-[(Z)-hydrazinylidenemethyl]amino]-5-chlorophenyl]prop-2-enoyl]amino]-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,11,15-hexaen-5-yl]carbamate
PubChem CID155028830
Molecular FormulaC27H28ClN9O4
Molecular Weight578.03 g/mol
Exact Mass577.20
IUPAC Namemethyl N-[(11E,14S)-14-[[(E)-3-[2-[amino-[(Z)-hydrazinylidenemethyl]amino]-5-chlorophenyl]prop-2-enoyl]amino]-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,11,15-hexaen-5-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(c1)NC(=O)C/C=C/C[C@H](NC(=O)/C=C/c1cc(Cl)ccc1N(N)/C=N\N)c1ncc-2[nH]1
InChIInChI=1S/C27H28ClN9O4/c1-41-27(40)33-18-8-9-19-21(13-18)35-24(38)5-3-2-4-20(26-31-14-22(19)36-26)34-25(39)11-6-16-12-17(28)7-10-23(16)37(30)15-32-29/h2-3,6-15,20H,4-5,29-30H2,1H3,(H,31,36)(H,33,40)(H,34,39)(H,35,38)/b3-2+,11-6+,32-15-/t20-/m0/s1
InChIKeyGUPATJKYQGUYHJ-KFIPXOIYSA-N
XLogP3.65
TPSA192.85 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.03
LogP ≤ 53.65
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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-[(11E,14S)-14-[[(E)-3-[2-[amino-[(Z)-hydrazinylidenemethyl]amino]-5-chlorophenyl]prop-2-enoyl]amino]-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,11,15-hexaen-5-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(11E,14S)-14-[[(E)-3-[2-[amino-[(Z)-hydrazinylidenemethyl]amino]-5-chlorophenyl]prop-2-enoyl]amino]-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,11,15-hexaen-5-yl]carbamate?
The IUPAC name of methyl N-[(11E,14S)-14-[[(E)-3-[2-[amino-[(Z)-hydrazinylidenemethyl]amino]-5-chlorophenyl]prop-2-enoyl]amino]-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,11,15-hexaen-5-yl]carbamate (CID 155028830) is methyl N-[(11E,14S)-14-[[(E)-3-[2-[amino-[(Z)-hydrazinylidenemethyl]amino]-5-chlorophenyl]prop-2-enoyl]amino]-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,11,15-hexaen-5-yl]carbamate.
What is the SMILES notation for methyl N-[(11E,14S)-14-[[(E)-3-[2-[amino-[(Z)-hydrazinylidenemethyl]amino]-5-chlorophenyl]prop-2-enoyl]amino]-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,11,15-hexaen-5-yl]carbamate?
The canonical SMILES for methyl N-[(11E,14S)-14-[[(E)-3-[2-[amino-[(Z)-hydrazinylidenemethyl]amino]-5-chlorophenyl]prop-2-enoyl]amino]-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,11,15-hexaen-5-yl]carbamate is COC(=O)Nc1ccc2c(c1)NC(=O)C/C=C/C[C@H](NC(=O)/C=C/c1cc(Cl)ccc1N(N)/C=N\N)c1ncc-2[nH]1.
What is the InChIKey of methyl N-[(11E,14S)-14-[[(E)-3-[2-[amino-[(Z)-hydrazinylidenemethyl]amino]-5-chlorophenyl]prop-2-enoyl]amino]-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,11,15-hexaen-5-yl]carbamate?
The InChIKey is GUPATJKYQGUYHJ-KFIPXOIYSA-N. The full InChI is InChI=1S/C27H28ClN9O4/c1-41-27(40)33-18-8-9-19-21(13-18)35-24(38)5-3-2-4-20(26-31-14-22(19)36-26)34-25(39)11-6-16-12-17(28)7-10-23(16)37(30)15-32-29/h2-3,6-15,20H,4-5,29-30H2,1H3,(H,31,36)(H,33,40)(H,34,39)(H,35,38)/b3-2+,11-6+,32-15-/t20-/m0/s1.
What are the key properties of methyl N-[(11E,14S)-14-[[(E)-3-[2-[amino-[(Z)-hydrazinylidenemethyl]amino]-5-chlorophenyl]prop-2-enoyl]amino]-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,11,15-hexaen-5-yl]carbamate?
methyl N-[(11E,14S)-14-[[(E)-3-[2-[amino-[(Z)-hydrazinylidenemethyl]amino]-5-chlorophenyl]prop-2-enoyl]amino]-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,11,15-hexaen-5-yl]carbamate has a molecular weight of 578.03 g/mol, XLogP of 3.65, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(11E,14S)-14-[[(E)-3-[2-[amino-[(Z)-hydrazinylidenemethyl]amino]-5-chlorophenyl]prop-2-enoyl]amino]-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,11,15-hexaen-5-yl]carbamate is sourced from PubChem (CID 155028830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).