[(1S,4R,6R,7Z,14S,18R)-14-(4-aminoanilino)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] formate

C29H39N5O7S — CID 173475269

IUPAC[(1S,4R,6R,7Z,14S,18R)-14-(4-aminoanilino)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] formate
SMILESCC1(S(=O)(=O)NC(=O)[C@@]23C[C@@H]2/C=C\CCCCC[C@H](Nc2ccc(N)cc2)C(=O)N2C[C@H](OC=O)C[C@H]2C(=O)N3)CC1
InChIInChI=1S/C29H39N5O7S/c1-28(13-14-28)42(39,40)33-27(38)29-16-19(29)7-5-3-2-4-6-8-23(31-21-11-9-20(30)10-12-21)26(37)34-17-22(41-18-35)15-24(34)25(36)32-29/h5,7,9-12,18-19,22-24,31H,2-4,6,8,13-17,30H2,1H3,(H,32,36)(H,33,38)/b7-5-/t19-,22+,23-,24-,29+/m0/s1
InChIKeyXVQFCFNMCLPMKI-OEKWVMLMSA-N
MW601.73 g/mol
LogP1.59
Rot. Bonds7

About [(1S,4R,6R,7Z,14S,18R)-14-(4-aminoanilino)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] formate

[(1S,4R,6R,7Z,14S,18R)-14-(4-aminoanilino)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] formate (PubChem CID 173475269) has the molecular formula C29H39N5O7S and a molecular weight of 601.73 g/mol. Its IUPAC name is [(1S,4R,6R,7Z,14S,18R)-14-(4-aminoanilino)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] formate.

Molecular Properties

Compound Name[(1S,4R,6R,7Z,14S,18R)-14-(4-aminoanilino)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] formate
PubChem CID173475269
Molecular FormulaC29H39N5O7S
Molecular Weight601.73 g/mol
Exact Mass601.26
IUPAC Name[(1S,4R,6R,7Z,14S,18R)-14-(4-aminoanilino)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] formate
SMILESCC1(S(=O)(=O)NC(=O)[C@@]23C[C@@H]2/C=C\CCCCC[C@H](Nc2ccc(N)cc2)C(=O)N2C[C@H](OC=O)C[C@H]2C(=O)N3)CC1
InChIInChI=1S/C29H39N5O7S/c1-28(13-14-28)42(39,40)33-27(38)29-16-19(29)7-5-3-2-4-6-8-23(31-21-11-9-20(30)10-12-21)26(37)34-17-22(41-18-35)15-24(34)25(36)32-29/h5,7,9-12,18-19,22-24,31H,2-4,6,8,13-17,30H2,1H3,(H,32,36)(H,33,38)/b7-5-/t19-,22+,23-,24-,29+/m0/s1
InChIKeyXVQFCFNMCLPMKI-OEKWVMLMSA-N
XLogP1.59
TPSA177.00 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.73
LogP ≤ 51.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1S,4R,6R,7Z,14S,18R)-14-(4-aminoanilino)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] formate with MolForge

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Related Compounds

(1S,4R,6S,7Z,14S,18R)-14-anilino-N-(1-methylcyclopropyl)sulfonyl-18-[(2E,5Z)-4-methylidenehepta-2,5-dien-3-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 89135089
(1S,4R,6S,7Z,14S,18R)-18-(1,3-benzothiazol-2-yloxy)-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-14-[4-(trifluoromethyl)anilino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 70213255
(1S,4R,6S,14S,18R)-18-(1,3-benzothiazol-2-yloxy)-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-14-[4-(trifluoromethyl)anilino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 91303191
(1S,4R,6S,14S,18R)-14-anilino-18-(benzotriazol-2-yl)-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 123586638
[(1S,4R,6S,14S,18R)-14-(3-carbamoylanilino)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 91200977
(1S,4R,6S,14S,18R)-14-anilino-N-(1-methylcyclopropyl)sulfonyl-18-(4-methyl-1-propan-2-ylbenzimidazol-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 91382425
[(1S,4R,6S,7Z,14S,18R)-14-[[2-(azetidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] formate
CID 89015974
[(1S,4R,6S,14S,18R)-14-(3-tert-butylanilino)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 91098869
(1S,4R,6S,14S,18R)-14-anilino-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-(3-propan-2-ylimidazo[4,5-c]pyridin-2-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 91331452
(1S,4R,6S,7Z,14S,18R)-18-(1,3-benzothiazol-2-yloxy)-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-14-[3-(trifluoromethyl)anilino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 70213249
(1S,4R,6R,7Z,14S,18R)-14-anilino-18-[4-(3-methylbutanoyl)-1-propan-2-ylbenzimidazol-2-yl]oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 58212835
[(1S,4R,6S,7Z,14S,18R)-14-(carbamothioylamino)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 88958233

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,6R,7Z,14S,18R)-14-(4-aminoanilino)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] formate?
The IUPAC name of [(1S,4R,6R,7Z,14S,18R)-14-(4-aminoanilino)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] formate (CID 173475269) is [(1S,4R,6R,7Z,14S,18R)-14-(4-aminoanilino)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] formate.
What is the SMILES notation for [(1S,4R,6R,7Z,14S,18R)-14-(4-aminoanilino)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] formate?
The canonical SMILES for [(1S,4R,6R,7Z,14S,18R)-14-(4-aminoanilino)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] formate is CC1(S(=O)(=O)NC(=O)[C@@]23C[C@@H]2/C=C\CCCCC[C@H](Nc2ccc(N)cc2)C(=O)N2C[C@H](OC=O)C[C@H]2C(=O)N3)CC1.
What is the InChIKey of [(1S,4R,6R,7Z,14S,18R)-14-(4-aminoanilino)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] formate?
The InChIKey is XVQFCFNMCLPMKI-OEKWVMLMSA-N. The full InChI is InChI=1S/C29H39N5O7S/c1-28(13-14-28)42(39,40)33-27(38)29-16-19(29)7-5-3-2-4-6-8-23(31-21-11-9-20(30)10-12-21)26(37)34-17-22(41-18-35)15-24(34)25(36)32-29/h5,7,9-12,18-19,22-24,31H,2-4,6,8,13-17,30H2,1H3,(H,32,36)(H,33,38)/b7-5-/t19-,22+,23-,24-,29+/m0/s1.
What are the key properties of [(1S,4R,6R,7Z,14S,18R)-14-(4-aminoanilino)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] formate?
[(1S,4R,6R,7Z,14S,18R)-14-(4-aminoanilino)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] formate has a molecular weight of 601.73 g/mol, XLogP of 1.59, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R,6R,7Z,14S,18R)-14-(4-aminoanilino)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] formate is sourced from PubChem (CID 173475269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).