methyl N-[(15S)-18-chloro-15-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-8-oxa-17,19-diazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16(19)-pentaen-5-yl]carbamate

C28H28Cl2N8O4 — CID 66744978

IUPACmethyl N-[(15S)-18-chloro-15-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-8-oxa-17,19-diazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16(19)-pentaen-5-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(c1)OCCCCCC[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1nc-2c(Cl)[nH]1
InChIInChI=1S/C28H28Cl2N8O4/c1-41-28(40)32-19-9-10-20-23(15-19)42-13-5-3-2-4-6-21(27-34-25(20)26(30)35-27)33-24(39)12-7-17-14-18(29)8-11-22(17)38-16-31-36-37-38/h7-12,14-16,21H,2-6,13H2,1H3,(H,32,40)(H,33,39)(H,34,35)/b12-7+/t21-/m0/s1
InChIKeyJOWSJDNUNQFIRH-SQEWALACSA-N
MW611.49 g/mol
LogP5.75
Rot. Bonds5

About methyl N-[(15S)-18-chloro-15-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-8-oxa-17,19-diazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16(19)-pentaen-5-yl]carbamate

methyl N-[(15S)-18-chloro-15-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-8-oxa-17,19-diazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16(19)-pentaen-5-yl]carbamate (PubChem CID 66744978) has the molecular formula C28H28Cl2N8O4 and a molecular weight of 611.49 g/mol. Its IUPAC name is methyl N-[(15S)-18-chloro-15-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-8-oxa-17,19-diazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16(19)-pentaen-5-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(15S)-18-chloro-15-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-8-oxa-17,19-diazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16(19)-pentaen-5-yl]carbamate
PubChem CID66744978
Molecular FormulaC28H28Cl2N8O4
Molecular Weight611.49 g/mol
Exact Mass610.16
IUPAC Namemethyl N-[(15S)-18-chloro-15-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-8-oxa-17,19-diazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16(19)-pentaen-5-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(c1)OCCCCCC[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1nc-2c(Cl)[nH]1
InChIInChI=1S/C28H28Cl2N8O4/c1-41-28(40)32-19-9-10-20-23(15-19)42-13-5-3-2-4-6-21(27-34-25(20)26(30)35-27)33-24(39)12-7-17-14-18(29)8-11-22(17)38-16-31-36-37-38/h7-12,14-16,21H,2-6,13H2,1H3,(H,32,40)(H,33,39)(H,34,35)/b12-7+/t21-/m0/s1
InChIKeyJOWSJDNUNQFIRH-SQEWALACSA-N
XLogP5.75
TPSA148.94 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.49
LogP ≤ 55.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl N-[(15S)-18-chloro-15-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-8-oxa-17,19-diazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16(19)-pentaen-5-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(15S)-18-chloro-15-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-8-oxa-17,19-diazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16(19)-pentaen-5-yl]carbamate?
The IUPAC name of methyl N-[(15S)-18-chloro-15-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-8-oxa-17,19-diazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16(19)-pentaen-5-yl]carbamate (CID 66744978) is methyl N-[(15S)-18-chloro-15-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-8-oxa-17,19-diazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16(19)-pentaen-5-yl]carbamate.
What is the SMILES notation for methyl N-[(15S)-18-chloro-15-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-8-oxa-17,19-diazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16(19)-pentaen-5-yl]carbamate?
The canonical SMILES for methyl N-[(15S)-18-chloro-15-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-8-oxa-17,19-diazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16(19)-pentaen-5-yl]carbamate is COC(=O)Nc1ccc2c(c1)OCCCCCC[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1nc-2c(Cl)[nH]1.
What is the InChIKey of methyl N-[(15S)-18-chloro-15-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-8-oxa-17,19-diazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16(19)-pentaen-5-yl]carbamate?
The InChIKey is JOWSJDNUNQFIRH-SQEWALACSA-N. The full InChI is InChI=1S/C28H28Cl2N8O4/c1-41-28(40)32-19-9-10-20-23(15-19)42-13-5-3-2-4-6-21(27-34-25(20)26(30)35-27)33-24(39)12-7-17-14-18(29)8-11-22(17)38-16-31-36-37-38/h7-12,14-16,21H,2-6,13H2,1H3,(H,32,40)(H,33,39)(H,34,35)/b12-7+/t21-/m0/s1.
What are the key properties of methyl N-[(15S)-18-chloro-15-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-8-oxa-17,19-diazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16(19)-pentaen-5-yl]carbamate?
methyl N-[(15S)-18-chloro-15-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-8-oxa-17,19-diazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16(19)-pentaen-5-yl]carbamate has a molecular weight of 611.49 g/mol, XLogP of 5.75, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(15S)-18-chloro-15-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-8-oxa-17,19-diazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16(19)-pentaen-5-yl]carbamate is sourced from PubChem (CID 66744978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).