(1S,4R,6S,7Z,14S,18S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[6-oxo-4,5-bis(thiolan-3-yl)pyridazin-1-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

C35H49N5O7S2 — CID 140544367

IUPAC(1S,4R,6S,7Z,14S,18S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[6-oxo-4,5-bis(thiolan-3-yl)pyridazin-1-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)O)NC(=O)[C@@H]2C[C@H](n3ncc(C4CCSC4)c(C4CCSC4)c3=O)CN2C1=O
InChIInChI=1S/C35H49N5O7S2/c1-34(2,3)47-33(46)37-26-10-8-6-4-5-7-9-23-16-35(23,32(44)45)38-29(41)27-15-24(18-39(27)30(26)42)40-31(43)28(22-12-14-49-20-22)25(17-36-40)21-11-13-48-19-21/h7,9,17,21-24,26-27H,4-6,8,10-16,18-20H2,1-3H3,(H,37,46)(H,38,41)(H,44,45)/b9-7-/t21?,22?,23-,24+,26+,27+,35-/m1/s1
InChIKeyYWXHACYOHXBHEB-XJECMZBNSA-N
MW715.94 g/mol
LogP4.20
Rot. Bonds5

About (1S,4R,6S,7Z,14S,18S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[6-oxo-4,5-bis(thiolan-3-yl)pyridazin-1-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

(1S,4R,6S,7Z,14S,18S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[6-oxo-4,5-bis(thiolan-3-yl)pyridazin-1-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (PubChem CID 140544367) has the molecular formula C35H49N5O7S2 and a molecular weight of 715.94 g/mol. Its IUPAC name is (1S,4R,6S,7Z,14S,18S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[6-oxo-4,5-bis(thiolan-3-yl)pyridazin-1-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid.

Molecular Properties

Compound Name(1S,4R,6S,7Z,14S,18S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[6-oxo-4,5-bis(thiolan-3-yl)pyridazin-1-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
PubChem CID140544367
Molecular FormulaC35H49N5O7S2
Molecular Weight715.94 g/mol
Exact Mass715.31
IUPAC Name(1S,4R,6S,7Z,14S,18S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[6-oxo-4,5-bis(thiolan-3-yl)pyridazin-1-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)O)NC(=O)[C@@H]2C[C@H](n3ncc(C4CCSC4)c(C4CCSC4)c3=O)CN2C1=O
InChIInChI=1S/C35H49N5O7S2/c1-34(2,3)47-33(46)37-26-10-8-6-4-5-7-9-23-16-35(23,32(44)45)38-29(41)27-15-24(18-39(27)30(26)42)40-31(43)28(22-12-14-49-20-22)25(17-36-40)21-11-13-48-19-21/h7,9,17,21-24,26-27H,4-6,8,10-16,18-20H2,1-3H3,(H,37,46)(H,38,41)(H,44,45)/b9-7-/t21?,22?,23-,24+,26+,27+,35-/m1/s1
InChIKeyYWXHACYOHXBHEB-XJECMZBNSA-N
XLogP4.20
TPSA159.93 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500715.94
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (1S,4R,6S,7Z,14S,18S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[6-oxo-4,5-bis(thiolan-3-yl)pyridazin-1-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid with MolForge

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Related Compounds

(1S,4R,6S,7Z,14S)-18-(4,5-dimethyltriazol-2-yl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 70965303
(1S,4R,6R,7Z,14S,18R)-18-methoxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 59554495
(1S,4R,6S,14R,18R)-18-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 86573888
(1S,4S,6S,7Z,14R,18S)-18-(4,5-dipropyltriazol-2-yl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 15976190
(1S,4S,6S,7Z,14R,18S)-18-(4,5-diphenyltriazol-2-yl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 70959939
(1S,4R,6S,7Z,14S,18S)-18-(3-cyclohexyl-6-oxo-4-piperidin-1-ylpyridazin-1-yl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 140544352
18-[tert-butyl(dimethyl)silyl]oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 67329833
tert-butyl N-[(1S,4R,6S,7Z,13S,17R)-4-(acetamidocarbamoyl)-2,14-dioxo-17-(6-oxo-4,5-diphenylpyridazin-1-yl)-3,15-diazatricyclo[13.3.0.04,6]octadec-7-en-13-yl]carbamate
CID 25132287
ethyl (1S,4R,6S,7Z,14S,18R)-18-(5-bromo-6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 70309607
tert-butyl N-[(1S,4R,7Z,14S,18R)-4-acetyl-18-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 59167823
(1S,4R,6S,14S,18S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-(6-oxo-3-phenyl-4-thiophen-3-ylpyridazin-1-yl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 91485370
ethyl (1S,4R,6S,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[6-oxo-4,5-di(thiophen-3-yl)pyridazin-1-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 91482402

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6S,7Z,14S,18S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[6-oxo-4,5-bis(thiolan-3-yl)pyridazin-1-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?
The IUPAC name of (1S,4R,6S,7Z,14S,18S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[6-oxo-4,5-bis(thiolan-3-yl)pyridazin-1-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (CID 140544367) is (1S,4R,6S,7Z,14S,18S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[6-oxo-4,5-bis(thiolan-3-yl)pyridazin-1-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid.
What is the SMILES notation for (1S,4R,6S,7Z,14S,18S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[6-oxo-4,5-bis(thiolan-3-yl)pyridazin-1-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?
The canonical SMILES for (1S,4R,6S,7Z,14S,18S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[6-oxo-4,5-bis(thiolan-3-yl)pyridazin-1-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)O)NC(=O)[C@@H]2C[C@H](n3ncc(C4CCSC4)c(C4CCSC4)c3=O)CN2C1=O.
What is the InChIKey of (1S,4R,6S,7Z,14S,18S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[6-oxo-4,5-bis(thiolan-3-yl)pyridazin-1-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?
The InChIKey is YWXHACYOHXBHEB-XJECMZBNSA-N. The full InChI is InChI=1S/C35H49N5O7S2/c1-34(2,3)47-33(46)37-26-10-8-6-4-5-7-9-23-16-35(23,32(44)45)38-29(41)27-15-24(18-39(27)30(26)42)40-31(43)28(22-12-14-49-20-22)25(17-36-40)21-11-13-48-19-21/h7,9,17,21-24,26-27H,4-6,8,10-16,18-20H2,1-3H3,(H,37,46)(H,38,41)(H,44,45)/b9-7-/t21?,22?,23-,24+,26+,27+,35-/m1/s1.
What are the key properties of (1S,4R,6S,7Z,14S,18S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[6-oxo-4,5-bis(thiolan-3-yl)pyridazin-1-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?
(1S,4R,6S,7Z,14S,18S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[6-oxo-4,5-bis(thiolan-3-yl)pyridazin-1-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid has a molecular weight of 715.94 g/mol, XLogP of 4.20, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,6S,7Z,14S,18S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[6-oxo-4,5-bis(thiolan-3-yl)pyridazin-1-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is sourced from PubChem (CID 140544367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).