methyl N-[(14S)-14-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-12-hydroxy-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate

C27H26ClN9O5 — CID 123404719

About methyl N-[(14S)-14-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-12-hydroxy-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-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-12-hydroxy-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 123404719) has the molecular formula C27H26ClN9O5 and a molecular weight of 592.02 g/mol. Its IUPAC name is methyl N-[(14S)-14-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-12-hydroxy-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 Name: methyl N-[(14S)-14-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-12-hydroxy-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: 123404719
• Molecular Formula: C27H26ClN9O5
• Molecular Weight: 592.02 g/mol
• Exact Mass: 591.17
• IUPAC Name: methyl N-[(14S)-14-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-12-hydroxy-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate
• SMILES: COC(=O)Nc1ccc2c(c1)NC(=O)CCC(O)C[C@H](NC(=O)C=Cc1cc(Cl)ccc1-n1cnnn1)c1ncc-2[nH]1
• InChI: InChI=1S/C27H26ClN9O5/c1-42-27(41)31-17-4-6-19-20(11-17)32-25(40)9-5-18(38)12-21(26-29-13-22(19)34-26)33-24(39)8-2-15-10-16(28)3-7-23(15)37-14-30-35-36-37/h2-4,6-8,10-11,13-14,18,21,38H,5,9,12H2,1H3,(H,29,34)(H,31,41)(H,32,40)(H,33,39)/t18?,21-/m0/s1
• InChIKey: RBQXEMBLLTYSSD-ZYZRXSCRSA-N
• XLogP: 3.24
• TPSA: 189.04 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.02
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[(14S)-14-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-12-hydroxy-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-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-12-hydroxy-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate (CID 123404719) is methyl N-[(14S)-14-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-12-hydroxy-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-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-12-hydroxy-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-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-12-hydroxy-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)CCC(O)C[C@H](NC(=O)C=Cc1cc(Cl)ccc1-n1cnnn1)c1ncc-2[nH]1.

What is the InChIKey of methyl N-[(14S)-14-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-12-hydroxy-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 RBQXEMBLLTYSSD-ZYZRXSCRSA-N. The full InChI is InChI=1S/C27H26ClN9O5/c1-42-27(41)31-17-4-6-19-20(11-17)32-25(40)9-5-18(38)12-21(26-29-13-22(19)34-26)33-24(39)8-2-15-10-16(28)3-7-23(15)37-14-30-35-36-37/h2-4,6-8,10-11,13-14,18,21,38H,5,9,12H2,1H3,(H,29,34)(H,31,41)(H,32,40)(H,33,39)/t18?,21-/m0/s1.

What are the key properties of methyl N-[(14S)-14-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-12-hydroxy-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-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-12-hydroxy-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 592.02 g/mol, XLogP of 3.24, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(14S)-14-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-12-hydroxy-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 123404719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).