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

C27H26Cl2N8O4 — CID 53358946

IUPACmethyl N-[(14S)-17-chloro-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-8-oxa-16,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(c1)OCCCCC[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1nc-2c(Cl)[nH]1
InChIInChI=1S/C27H26Cl2N8O4/c1-40-27(39)31-18-8-9-19-22(14-18)41-12-4-2-3-5-20(26-33-24(19)25(29)34-26)32-23(38)11-6-16-13-17(28)7-10-21(16)37-15-30-35-36-37/h6-11,13-15,20H,2-5,12H2,1H3,(H,31,39)(H,32,38)(H,33,34)/b11-6+/t20-/m0/s1
InChIKeyCXPNXUQGQPDUGH-OJWOGGGRSA-N
MW597.46 g/mol
LogP5.36
Rot. Bonds5

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

methyl N-[(14S)-17-chloro-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-8-oxa-16,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate (PubChem CID 53358946) has the molecular formula C27H26Cl2N8O4 and a molecular weight of 597.46 g/mol. Its IUPAC name is methyl N-[(14S)-17-chloro-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-8-oxa-16,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(14S)-17-chloro-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-8-oxa-16,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate
PubChem CID53358946
Molecular FormulaC27H26Cl2N8O4
Molecular Weight597.46 g/mol
Exact Mass596.15
IUPAC Namemethyl N-[(14S)-17-chloro-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-8-oxa-16,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(c1)OCCCCC[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1nc-2c(Cl)[nH]1
InChIInChI=1S/C27H26Cl2N8O4/c1-40-27(39)31-18-8-9-19-22(14-18)41-12-4-2-3-5-20(26-33-24(19)25(29)34-26)32-23(38)11-6-16-13-17(28)7-10-21(16)37-15-30-35-36-37/h6-11,13-15,20H,2-5,12H2,1H3,(H,31,39)(H,32,38)(H,33,34)/b11-6+/t20-/m0/s1
InChIKeyCXPNXUQGQPDUGH-OJWOGGGRSA-N
XLogP5.36
TPSA148.94 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.46
LogP ≤ 55.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(14S)-17-chloro-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-8-oxa-16,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate?
The IUPAC name of methyl N-[(14S)-17-chloro-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-8-oxa-16,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate (CID 53358946) is methyl N-[(14S)-17-chloro-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-8-oxa-16,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate.
What is the SMILES notation for methyl N-[(14S)-17-chloro-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-8-oxa-16,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate?
The canonical SMILES for methyl N-[(14S)-17-chloro-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-8-oxa-16,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate is COC(=O)Nc1ccc2c(c1)OCCCCC[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1nc-2c(Cl)[nH]1.
What is the InChIKey of methyl N-[(14S)-17-chloro-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-8-oxa-16,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate?
The InChIKey is CXPNXUQGQPDUGH-OJWOGGGRSA-N. The full InChI is InChI=1S/C27H26Cl2N8O4/c1-40-27(39)31-18-8-9-19-22(14-18)41-12-4-2-3-5-20(26-33-24(19)25(29)34-26)32-23(38)11-6-16-13-17(28)7-10-21(16)37-15-30-35-36-37/h6-11,13-15,20H,2-5,12H2,1H3,(H,31,39)(H,32,38)(H,33,34)/b11-6+/t20-/m0/s1.
What are the key properties of methyl N-[(14S)-17-chloro-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-8-oxa-16,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate?
methyl N-[(14S)-17-chloro-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-8-oxa-16,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate has a molecular weight of 597.46 g/mol, XLogP of 5.36, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(14S)-17-chloro-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-8-oxa-16,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate is sourced from PubChem (CID 53358946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).