(1S,4R,7Z,14S)-14-[[1-[ethylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

C28H47N5O7S — CID 70315260

IUPAC(1S,4R,7Z,14S)-14-[[1-[ethylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
SMILESCCS(=O)(=O)N(C)CC(NC(=O)N[C@H]1CCCCC/C=C\C2C[C@@]2(C(=O)O)NC(=O)[C@@H]2CCCN2C1=O)C(C)(C)C
InChIInChI=1S/C28H47N5O7S/c1-6-41(39,40)32(5)18-22(27(2,3)4)30-26(38)29-20-14-11-9-7-8-10-13-19-17-28(19,25(36)37)31-23(34)21-15-12-16-33(21)24(20)35/h10,13,19-22H,6-9,11-12,14-18H2,1-5H3,(H,31,34)(H,36,37)(H2,29,30,38)/b13-10-/t19?,20-,21-,22?,28+/m0/s1
InChIKeyBNXXSGUWKYNMQF-GPYNLPIZSA-N
MW597.78 g/mol
LogP1.82
Rot. Bonds7

About (1S,4R,7Z,14S)-14-[[1-[ethylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

(1S,4R,7Z,14S)-14-[[1-[ethylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (PubChem CID 70315260) has the molecular formula C28H47N5O7S and a molecular weight of 597.78 g/mol. Its IUPAC name is (1S,4R,7Z,14S)-14-[[1-[ethylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid.

Molecular Properties

Compound Name(1S,4R,7Z,14S)-14-[[1-[ethylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
PubChem CID70315260
Molecular FormulaC28H47N5O7S
Molecular Weight597.78 g/mol
Exact Mass597.32
IUPAC Name(1S,4R,7Z,14S)-14-[[1-[ethylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
SMILESCCS(=O)(=O)N(C)CC(NC(=O)N[C@H]1CCCCC/C=C\C2C[C@@]2(C(=O)O)NC(=O)[C@@H]2CCCN2C1=O)C(C)(C)C
InChIInChI=1S/C28H47N5O7S/c1-6-41(39,40)32(5)18-22(27(2,3)4)30-26(38)29-20-14-11-9-7-8-10-13-19-17-28(19,25(36)37)31-23(34)21-15-12-16-33(21)24(20)35/h10,13,19-22H,6-9,11-12,14-18H2,1-5H3,(H,31,34)(H,36,37)(H2,29,30,38)/b13-10-/t19?,20-,21-,22?,28+/m0/s1
InChIKeyBNXXSGUWKYNMQF-GPYNLPIZSA-N
XLogP1.82
TPSA165.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.78
LogP ≤ 51.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,4R,7Z,14S)-14-[[1-[ethylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4R,14S)-14-[[1-[dimethylsulfamoyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid
CID 70318942
(1S,4R,7Z,14S)-14-[[3,3-dimethyl-1-[methyl(thiophen-2-ylsulfonyl)amino]butan-2-yl]oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 70320644
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,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
ethyl (7E)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 67106043
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
(1S,4R,6S,7Z,13R)-13-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 71005064
(1S,4R,6S,7Z,14S)-14-[[tert-butyl(methyl)carbamoyl]amino]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 70292441
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,14S)-4-[[methyl(2-phenylethyl)sulfamoyl]carbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 90816135
ethyl (1S,4R,6S,7Z,14S)-14-(methylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 145096157

Frequently Asked Questions

What is the IUPAC name of (1S,4R,7Z,14S)-14-[[1-[ethylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?
The IUPAC name of (1S,4R,7Z,14S)-14-[[1-[ethylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (CID 70315260) is (1S,4R,7Z,14S)-14-[[1-[ethylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid.
What is the SMILES notation for (1S,4R,7Z,14S)-14-[[1-[ethylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?
The canonical SMILES for (1S,4R,7Z,14S)-14-[[1-[ethylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is CCS(=O)(=O)N(C)CC(NC(=O)N[C@H]1CCCCC/C=C\C2C[C@@]2(C(=O)O)NC(=O)[C@@H]2CCCN2C1=O)C(C)(C)C.
What is the InChIKey of (1S,4R,7Z,14S)-14-[[1-[ethylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?
The InChIKey is BNXXSGUWKYNMQF-GPYNLPIZSA-N. The full InChI is InChI=1S/C28H47N5O7S/c1-6-41(39,40)32(5)18-22(27(2,3)4)30-26(38)29-20-14-11-9-7-8-10-13-19-17-28(19,25(36)37)31-23(34)21-15-12-16-33(21)24(20)35/h10,13,19-22H,6-9,11-12,14-18H2,1-5H3,(H,31,34)(H,36,37)(H2,29,30,38)/b13-10-/t19?,20-,21-,22?,28+/m0/s1.
What are the key properties of (1S,4R,7Z,14S)-14-[[1-[ethylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?
(1S,4R,7Z,14S)-14-[[1-[ethylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid has a molecular weight of 597.78 g/mol, XLogP of 1.82, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,7Z,14S)-14-[[1-[ethylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is sourced from PubChem (CID 70315260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).