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

C31H34ClN9O4 — CID 91801016

IUPAC[(2R)-oxolan-2-yl]methyl N-[(14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate
SMILESO=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)N[C@H]1CCCCCNc2cc(NC(=O)OC[C@H]3CCCO3)ccc2-c2cnc1[nH]2
InChIInChI=1S/C31H34ClN9O4/c32-21-8-11-28(41-19-35-39-40-41)20(15-21)7-12-29(42)37-25-6-2-1-3-13-33-26-16-22(9-10-24(26)27-17-34-30(25)38-27)36-31(43)45-18-23-5-4-14-44-23/h7-12,15-17,19,23,25,33H,1-6,13-14,18H2,(H,34,38)(H,36,43)(H,37,42)/b12-7+/t23-,25+/m1/s1
InChIKeyDZTIZOIMYLLLKV-BYMRBSSPSA-N
MW632.13 g/mol
LogP5.29
Rot. Bonds7

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

[(2R)-oxolan-2-yl]methyl N-[(14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate (PubChem CID 91801016) has the molecular formula C31H34ClN9O4 and a molecular weight of 632.13 g/mol. Its IUPAC name is [(2R)-oxolan-2-yl]methyl N-[(14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-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[(2R)-oxolan-2-yl]methyl N-[(14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate
PubChem CID91801016
Molecular FormulaC31H34ClN9O4
Molecular Weight632.13 g/mol
Exact Mass631.24
IUPAC Name[(2R)-oxolan-2-yl]methyl N-[(14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate
SMILESO=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)N[C@H]1CCCCCNc2cc(NC(=O)OC[C@H]3CCCO3)ccc2-c2cnc1[nH]2
InChIInChI=1S/C31H34ClN9O4/c32-21-8-11-28(41-19-35-39-40-41)20(15-21)7-12-29(42)37-25-6-2-1-3-13-33-26-16-22(9-10-24(26)27-17-34-30(25)38-27)36-31(43)45-18-23-5-4-14-44-23/h7-12,15-17,19,23,25,33H,1-6,13-14,18H2,(H,34,38)(H,36,43)(H,37,42)/b12-7+/t23-,25+/m1/s1
InChIKeyDZTIZOIMYLLLKV-BYMRBSSPSA-N
XLogP5.29
TPSA160.97 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.13
LogP ≤ 55.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R)-oxolan-2-yl]methyl N-[(14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-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 [(2R)-oxolan-2-yl]methyl N-[(14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate (CID 91801016) is [(2R)-oxolan-2-yl]methyl N-[(14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-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 [(2R)-oxolan-2-yl]methyl N-[(14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-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 [(2R)-oxolan-2-yl]methyl N-[(14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate is O=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)N[C@H]1CCCCCNc2cc(NC(=O)OC[C@H]3CCCO3)ccc2-c2cnc1[nH]2.
What is the InChIKey of [(2R)-oxolan-2-yl]methyl N-[(14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate?
The InChIKey is DZTIZOIMYLLLKV-BYMRBSSPSA-N. The full InChI is InChI=1S/C31H34ClN9O4/c32-21-8-11-28(41-19-35-39-40-41)20(15-21)7-12-29(42)37-25-6-2-1-3-13-33-26-16-22(9-10-24(26)27-17-34-30(25)38-27)36-31(43)45-18-23-5-4-14-44-23/h7-12,15-17,19,23,25,33H,1-6,13-14,18H2,(H,34,38)(H,36,43)(H,37,42)/b12-7+/t23-,25+/m1/s1.
What are the key properties of [(2R)-oxolan-2-yl]methyl N-[(14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate?
[(2R)-oxolan-2-yl]methyl N-[(14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-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 632.13 g/mol, XLogP of 5.29, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-oxolan-2-yl]methyl N-[(14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-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 91801016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).