methyl N-[(14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate

C27H26ClN9O4 — CID 53341037

IUPACmethyl N-[(14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(c1)NC(=O)CCCC[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1ncc-2[nH]1
InChIInChI=1S/C27H26ClN9O4/c1-41-27(40)31-18-8-9-19-21(13-18)33-24(38)5-3-2-4-20(26-29-14-22(19)34-26)32-25(39)11-6-16-12-17(28)7-10-23(16)37-15-30-35-36-37/h6-15,20H,2-5H2,1H3,(H,29,34)(H,31,40)(H,32,39)(H,33,38)/b11-6+/t20-/m0/s1
InChIKeyRUNFYOCZSWNWFH-OJWOGGGRSA-N
MW576.02 g/mol
LogP4.27
Rot. Bonds5

About methyl N-[(14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate

methyl N-[(14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate (PubChem CID 53341037) has the molecular formula C27H26ClN9O4 and a molecular weight of 576.02 g/mol. Its IUPAC name is methyl N-[(14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate
PubChem CID53341037
Molecular FormulaC27H26ClN9O4
Molecular Weight576.02 g/mol
Exact Mass575.18
IUPAC Namemethyl N-[(14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(c1)NC(=O)CCCC[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1ncc-2[nH]1
InChIInChI=1S/C27H26ClN9O4/c1-41-27(40)31-18-8-9-19-21(13-18)33-24(38)5-3-2-4-20(26-29-14-22(19)34-26)32-25(39)11-6-16-12-17(28)7-10-23(16)37-15-30-35-36-37/h6-15,20H,2-5H2,1H3,(H,29,34)(H,31,40)(H,32,39)(H,33,38)/b11-6+/t20-/m0/s1
InChIKeyRUNFYOCZSWNWFH-OJWOGGGRSA-N
XLogP4.27
TPSA168.81 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.02
LogP ≤ 54.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl N-[(14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate?
The IUPAC name of methyl N-[(14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate (CID 53341037) is methyl N-[(14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate.
What is the SMILES notation for methyl N-[(14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate?
The canonical SMILES for methyl N-[(14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate is COC(=O)Nc1ccc2c(c1)NC(=O)CCCC[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1ncc-2[nH]1.
What is the InChIKey of methyl N-[(14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate?
The InChIKey is RUNFYOCZSWNWFH-OJWOGGGRSA-N. The full InChI is InChI=1S/C27H26ClN9O4/c1-41-27(40)31-18-8-9-19-21(13-18)33-24(38)5-3-2-4-20(26-29-14-22(19)34-26)32-25(39)11-6-16-12-17(28)7-10-23(16)37-15-30-35-36-37/h6-15,20H,2-5H2,1H3,(H,29,34)(H,31,40)(H,32,39)(H,33,38)/b11-6+/t20-/m0/s1.
What are the key properties of methyl N-[(14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate?
methyl N-[(14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate has a molecular weight of 576.02 g/mol, XLogP of 4.27, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate is sourced from PubChem (CID 53341037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).