methyl 1-[[(1S,4R,6S,14S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carbonyl]sulfamoyl]piperidine-2-carboxylate

C30H47N5O9S — CID 91566003

IUPACmethyl 1-[[(1S,4R,6S,14S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carbonyl]sulfamoyl]piperidine-2-carboxylate
SMILESCOC(=O)C1CCCCN1S(=O)(=O)NC(=O)[C@@]12C[C@H]1C=CCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)N2
InChIInChI=1S/C30H47N5O9S/c1-29(2,3)44-28(40)31-21-14-9-7-5-6-8-13-20-19-30(20,32-24(36)22-16-12-17-34(22)25(21)37)27(39)33-45(41,42)35-18-11-10-15-23(35)26(38)43-4/h8,13,20-23H,5-7,9-12,14-19H2,1-4H3,(H,31,40)(H,32,36)(H,33,39)/t20-,21+,22+,23?,30-/m1/s1
InChIKeyZGRGMFRNDTZINJ-FZFINDPBSA-N
MW653.80 g/mol
LogP1.65
Rot. Bonds5

About methyl 1-[[(1S,4R,6S,14S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carbonyl]sulfamoyl]piperidine-2-carboxylate

methyl 1-[[(1S,4R,6S,14S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carbonyl]sulfamoyl]piperidine-2-carboxylate (PubChem CID 91566003) has the molecular formula C30H47N5O9S and a molecular weight of 653.80 g/mol. Its IUPAC name is methyl 1-[[(1S,4R,6S,14S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carbonyl]sulfamoyl]piperidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[(1S,4R,6S,14S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carbonyl]sulfamoyl]piperidine-2-carboxylate
PubChem CID91566003
Molecular FormulaC30H47N5O9S
Molecular Weight653.80 g/mol
Exact Mass653.31
IUPAC Namemethyl 1-[[(1S,4R,6S,14S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carbonyl]sulfamoyl]piperidine-2-carboxylate
SMILESCOC(=O)C1CCCCN1S(=O)(=O)NC(=O)[C@@]12C[C@H]1C=CCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)N2
InChIInChI=1S/C30H47N5O9S/c1-29(2,3)44-28(40)31-21-14-9-7-5-6-8-13-20-19-30(20,32-24(36)22-16-12-17-34(22)25(21)37)27(39)33-45(41,42)35-18-11-10-15-23(35)26(38)43-4/h8,13,20-23H,5-7,9-12,14-19H2,1-4H3,(H,31,40)(H,32,36)(H,33,39)/t20-,21+,22+,23?,30-/m1/s1
InChIKeyZGRGMFRNDTZINJ-FZFINDPBSA-N
XLogP1.65
TPSA180.52 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500653.80
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 1-[[(1S,4R,6S,14S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carbonyl]sulfamoyl]piperidine-2-carboxylate with MolForge

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Related Compounds

tert-butyl N-[(7Z)-4-[(2-ethylpiperidin-1-yl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 142787374
tert-butyl N-[(1S,4R,6R,7Z)-4-(cyclopropylsulfonylcarbamoyl)-2,17-dioxo-3,18-diazatricyclo[16.3.0.04,6]henicos-7-en-16-yl]carbamate
CID 58828375
tert-butyl N-[(1S,4R,6S,14S)-4-(tert-butylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 91256053
tert-butyl N-[(1S,4R,6S,7Z)-4-(cyclopentylsulfamoylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 70826806
tert-butyl N-[(1S,4R,6S,7Z,14S)-2,15-dioxo-4-(propylsulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 70317794
tert-butyl N-[(1S,4R,6R,7Z)-4-(benzenesulfonylcarbamoyl)-2,17-dioxo-3,18-diazatricyclo[16.3.0.04,6]henicos-7-en-16-yl]carbamate
CID 58828299
tert-butyl N-[4-[(2-methylpropan-2-yl)oxycarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 91536331
tert-butyl N-[(1S,4R,6S,14S)-4-[(2-methoxyphenyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 91409168
tert-butyl N-[(1S,4R,6S,7Z,14S)-4-[[benzyl(methyl)sulfamoyl]carbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 70826721
tert-butyl N-[(4R,6S,14S)-2,15-dioxo-4-(2-phenylethoxysulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 90777549
tert-butyl N-[(1S,4R,6S,14S)-4-[(5-chloronaphthalen-1-yl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 91111527
tert-butyl N-[(1S,4R,6S,14S)-4-[[methyl(prop-2-enyl)sulfamoyl]carbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 90838619

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[(1S,4R,6S,14S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carbonyl]sulfamoyl]piperidine-2-carboxylate?
The IUPAC name of methyl 1-[[(1S,4R,6S,14S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carbonyl]sulfamoyl]piperidine-2-carboxylate (CID 91566003) is methyl 1-[[(1S,4R,6S,14S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carbonyl]sulfamoyl]piperidine-2-carboxylate.
What is the SMILES notation for methyl 1-[[(1S,4R,6S,14S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carbonyl]sulfamoyl]piperidine-2-carboxylate?
The canonical SMILES for methyl 1-[[(1S,4R,6S,14S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carbonyl]sulfamoyl]piperidine-2-carboxylate is COC(=O)C1CCCCN1S(=O)(=O)NC(=O)[C@@]12C[C@H]1C=CCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)N2.
What is the InChIKey of methyl 1-[[(1S,4R,6S,14S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carbonyl]sulfamoyl]piperidine-2-carboxylate?
The InChIKey is ZGRGMFRNDTZINJ-FZFINDPBSA-N. The full InChI is InChI=1S/C30H47N5O9S/c1-29(2,3)44-28(40)31-21-14-9-7-5-6-8-13-20-19-30(20,32-24(36)22-16-12-17-34(22)25(21)37)27(39)33-45(41,42)35-18-11-10-15-23(35)26(38)43-4/h8,13,20-23H,5-7,9-12,14-19H2,1-4H3,(H,31,40)(H,32,36)(H,33,39)/t20-,21+,22+,23?,30-/m1/s1.
What are the key properties of methyl 1-[[(1S,4R,6S,14S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carbonyl]sulfamoyl]piperidine-2-carboxylate?
methyl 1-[[(1S,4R,6S,14S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carbonyl]sulfamoyl]piperidine-2-carboxylate has a molecular weight of 653.80 g/mol, XLogP of 1.65, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[(1S,4R,6S,14S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carbonyl]sulfamoyl]piperidine-2-carboxylate is sourced from PubChem (CID 91566003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).