(1S,4R,6S,14S,18R)-14-amino-18-(1H-benzimidazol-2-yloxy)-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

C29H38N6O6S — CID 91034157

IUPAC(1S,4R,6S,14S,18R)-14-amino-18-(1H-benzimidazol-2-yloxy)-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
SMILESCC1(S(=O)(=O)NC(=O)[C@@]23C[C@H]2C=CCCCCC[C@H](N)C(=O)N2C[C@H](Oc4nc5ccccc5[nH]4)C[C@H]2C(=O)N3)CC1
InChIInChI=1S/C29H38N6O6S/c1-28(13-14-28)42(39,40)34-26(38)29-16-18(29)9-5-3-2-4-6-10-20(30)25(37)35-17-19(15-23(35)24(36)33-29)41-27-31-21-11-7-8-12-22(21)32-27/h5,7-9,11-12,18-20,23H,2-4,6,10,13-17,30H2,1H3,(H,31,32)(H,33,36)(H,34,38)/t18-,19-,20+,23+,29-/m1/s1
InChIKeyFTRXSKWTLZVHQO-BWGCALPOSA-N
MW598.73 g/mol
LogP1.63
Rot. Bonds5

About (1S,4R,6S,14S,18R)-14-amino-18-(1H-benzimidazol-2-yloxy)-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

(1S,4R,6S,14S,18R)-14-amino-18-(1H-benzimidazol-2-yloxy)-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 91034157) has the molecular formula C29H38N6O6S and a molecular weight of 598.73 g/mol. Its IUPAC name is (1S,4R,6S,14S,18R)-14-amino-18-(1H-benzimidazol-2-yloxy)-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

Compound Name(1S,4R,6S,14S,18R)-14-amino-18-(1H-benzimidazol-2-yloxy)-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
PubChem CID91034157
Molecular FormulaC29H38N6O6S
Molecular Weight598.73 g/mol
Exact Mass598.26
IUPAC Name(1S,4R,6S,14S,18R)-14-amino-18-(1H-benzimidazol-2-yloxy)-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
SMILESCC1(S(=O)(=O)NC(=O)[C@@]23C[C@H]2C=CCCCCC[C@H](N)C(=O)N2C[C@H](Oc4nc5ccccc5[nH]4)C[C@H]2C(=O)N3)CC1
InChIInChI=1S/C29H38N6O6S/c1-28(13-14-28)42(39,40)34-26(38)29-16-18(29)9-5-3-2-4-6-10-20(30)25(37)35-17-19(15-23(35)24(36)33-29)41-27-31-21-11-7-8-12-22(21)32-27/h5,7-9,11-12,18-20,23H,2-4,6,10,13-17,30H2,1H3,(H,31,32)(H,33,36)(H,34,38)/t18-,19-,20+,23+,29-/m1/s1
InChIKeyFTRXSKWTLZVHQO-BWGCALPOSA-N
XLogP1.63
TPSA176.58 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.73
LogP ≤ 51.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1S,4R,6S,14S,18R)-14-amino-18-(1H-benzimidazol-2-yloxy)-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide with MolForge

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Related Compounds

14-amino-18-(3-fluorophenanthridin-6-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 77463026
(1S,4R,6S,7Z,14S,18R)-14-amino-18-(7-methoxy-8-methyl-2-propan-2-ylquinolin-4-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 56968034
(1S,4R,6S,7Z,14S,18R)-14-amino-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-[[2-(4-propan-2-yl-1,3-thiazol-2-yl)-4-pyridinyl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 56968036
14-amino-18-[4-(4-cyclohexyl-1,3-thiazol-2-yl)-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 77299797
(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-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,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
N-[(1S,4R,6S,7Z,14S,18R)-18-(7-fluorophenanthridin-6-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-1,2-thiazole-5-carboxamide
CID 71041363
(1S,4R,6S,7Z,14S,18R)-18-(1,3-benzoxazol-2-yloxy)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-18-(1,3-benzoxazol-2-yloxy)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;1-methylcyclopropane-1-sulfonamide
CID 159045820
tert-butyl N-[(7E)-18-isoquinolin-1-yloxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 68748366
(1S,4R,6R,7Z,14S,18R)-14-(3-tert-butylanilino)-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-(1-propan-2-ylbenzimidazol-2-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 58213218

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6S,14S,18R)-14-amino-18-(1H-benzimidazol-2-yloxy)-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?
The IUPAC name of (1S,4R,6S,14S,18R)-14-amino-18-(1H-benzimidazol-2-yloxy)-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 91034157) is (1S,4R,6S,14S,18R)-14-amino-18-(1H-benzimidazol-2-yloxy)-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.
What is the SMILES notation for (1S,4R,6S,14S,18R)-14-amino-18-(1H-benzimidazol-2-yloxy)-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?
The canonical SMILES for (1S,4R,6S,14S,18R)-14-amino-18-(1H-benzimidazol-2-yloxy)-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is CC1(S(=O)(=O)NC(=O)[C@@]23C[C@H]2C=CCCCCC[C@H](N)C(=O)N2C[C@H](Oc4nc5ccccc5[nH]4)C[C@H]2C(=O)N3)CC1.
What is the InChIKey of (1S,4R,6S,14S,18R)-14-amino-18-(1H-benzimidazol-2-yloxy)-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?
The InChIKey is FTRXSKWTLZVHQO-BWGCALPOSA-N. The full InChI is InChI=1S/C29H38N6O6S/c1-28(13-14-28)42(39,40)34-26(38)29-16-18(29)9-5-3-2-4-6-10-20(30)25(37)35-17-19(15-23(35)24(36)33-29)41-27-31-21-11-7-8-12-22(21)32-27/h5,7-9,11-12,18-20,23H,2-4,6,10,13-17,30H2,1H3,(H,31,32)(H,33,36)(H,34,38)/t18-,19-,20+,23+,29-/m1/s1.
What are the key properties of (1S,4R,6S,14S,18R)-14-amino-18-(1H-benzimidazol-2-yloxy)-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?
(1S,4R,6S,14S,18R)-14-amino-18-(1H-benzimidazol-2-yloxy)-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 598.73 g/mol, XLogP of 1.63, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,6S,14S,18R)-14-amino-18-(1H-benzimidazol-2-yloxy)-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 91034157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).