(1S,4R,6S,14S,18R)-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-18-(2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

C35H40N6O7S — CID 69477399

IUPAC(1S,4R,6S,14S,18R)-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-18-(2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
SMILESO=C(N[C@H]1CCCCCC=C[C@@H]2C[C@@]2(C(=O)O)NC(=O)[C@@H]2C[C@@H](Oc3nc(-c4ccccn4)nc4sccc34)CN2C1=O)OC1CCCC1
InChIInChI=1S/C35H40N6O7S/c42-29-27-18-23(47-30-24-15-17-49-31(24)39-28(38-30)25-13-8-9-16-36-25)20-41(27)32(43)26(37-34(46)48-22-11-6-7-12-22)14-5-3-1-2-4-10-21-19-35(21,40-29)33(44)45/h4,8-10,13,15-17,21-23,26-27H,1-3,5-7,11-12,14,18-20H2,(H,37,46)(H,40,42)(H,44,45)/t21-,23-,26+,27+,35-/m1/s1
InChIKeyRSGVZODJHBKCSF-QBXQXMPPSA-N
MW688.81 g/mol
LogP4.62
Rot. Bonds6

About (1S,4R,6S,14S,18R)-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-18-(2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

(1S,4R,6S,14S,18R)-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-18-(2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (PubChem CID 69477399) has the molecular formula C35H40N6O7S and a molecular weight of 688.81 g/mol. Its IUPAC name is (1S,4R,6S,14S,18R)-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-18-(2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid.

Molecular Properties

Compound Name(1S,4R,6S,14S,18R)-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-18-(2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
PubChem CID69477399
Molecular FormulaC35H40N6O7S
Molecular Weight688.81 g/mol
Exact Mass688.27
IUPAC Name(1S,4R,6S,14S,18R)-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-18-(2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
SMILESO=C(N[C@H]1CCCCCC=C[C@@H]2C[C@@]2(C(=O)O)NC(=O)[C@@H]2C[C@@H](Oc3nc(-c4ccccn4)nc4sccc34)CN2C1=O)OC1CCCC1
InChIInChI=1S/C35H40N6O7S/c42-29-27-18-23(47-30-24-15-17-49-31(24)39-28(38-30)25-13-8-9-16-36-25)20-41(27)32(43)26(37-34(46)48-22-11-6-7-12-22)14-5-3-1-2-4-10-21-19-35(21,40-29)33(44)45/h4,8-10,13,15-17,21-23,26-27H,1-3,5-7,11-12,14,18-20H2,(H,37,46)(H,40,42)(H,44,45)/t21-,23-,26+,27+,35-/m1/s1
InChIKeyRSGVZODJHBKCSF-QBXQXMPPSA-N
XLogP4.62
TPSA172.94 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500688.81
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (1S,4R,6S,14S,18R)-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-18-(2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid with MolForge

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Related Compounds

methyl (1S,4R,6R,7Z,14S,18R)-14-(cyclobutyloxycarbonylamino)-2,15-dioxo-18-(2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 58994111
(1S,4R,6S,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-(2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 69476719
(1S,4R,6R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-18-(2-pyridin-2-ylthieno[3,2-d]pyrimidin-4-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 58994099
(1S,4R,6S,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-18-(2-pyridin-2-ylthieno[3,2-d]pyrimidin-4-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 69477277
(1S,4R,6S,14S,18R)-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-18-(5-pyridin-2-ylthieno[3,2-b]pyridin-7-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 91175454
(1S,4R,6S,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-18-(5-pyridin-2-ylthieno[3,2-b]pyridin-7-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 70326811
(1S,4R,6S,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[2-(5-methyl-1,2-oxazol-3-yl)thieno[3,2-d]pyrimidin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 69477481
(1S,4R,6R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[2-(1-methylimidazol-2-yl)thieno[3,2-d]pyrimidin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 58994130
(7Z,14S,18R)-14-(cyclobutyloxycarbonylamino)-2,15-dioxo-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 15974921
cyclobutyl N-[(1S,4R,6S,7Z,13S,17R)-4-[(naphthalene-2-carbonylamino)carbamoyl]-2,14-dioxo-17-(2-pyridin-2-ylthieno[3,2-d]pyrimidin-4-yl)oxy-3,15-diazatricyclo[13.3.0.04,6]octadec-7-en-13-yl]carbamate
CID 25134001
methyl (1S,4R,6S,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-18-(5-pyridin-2-ylthieno[3,2-b]pyridin-7-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 71155924
(1S,4R,6S,7Z,14S,18R)-18-benzo[c][1,8]naphthyridin-6-yloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 67540452

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6S,14S,18R)-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-18-(2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?
The IUPAC name of (1S,4R,6S,14S,18R)-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-18-(2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (CID 69477399) is (1S,4R,6S,14S,18R)-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-18-(2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid.
What is the SMILES notation for (1S,4R,6S,14S,18R)-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-18-(2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?
The canonical SMILES for (1S,4R,6S,14S,18R)-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-18-(2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is O=C(N[C@H]1CCCCCC=C[C@@H]2C[C@@]2(C(=O)O)NC(=O)[C@@H]2C[C@@H](Oc3nc(-c4ccccn4)nc4sccc34)CN2C1=O)OC1CCCC1.
What is the InChIKey of (1S,4R,6S,14S,18R)-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-18-(2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?
The InChIKey is RSGVZODJHBKCSF-QBXQXMPPSA-N. The full InChI is InChI=1S/C35H40N6O7S/c42-29-27-18-23(47-30-24-15-17-49-31(24)39-28(38-30)25-13-8-9-16-36-25)20-41(27)32(43)26(37-34(46)48-22-11-6-7-12-22)14-5-3-1-2-4-10-21-19-35(21,40-29)33(44)45/h4,8-10,13,15-17,21-23,26-27H,1-3,5-7,11-12,14,18-20H2,(H,37,46)(H,40,42)(H,44,45)/t21-,23-,26+,27+,35-/m1/s1.
What are the key properties of (1S,4R,6S,14S,18R)-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-18-(2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?
(1S,4R,6S,14S,18R)-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-18-(2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid has a molecular weight of 688.81 g/mol, XLogP of 4.62, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,6S,14S,18R)-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-18-(2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is sourced from PubChem (CID 69477399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).