(7S,11S)-7-[[2-[[2-(1-benzothiophen-3-yl)acetyl]amino]-3-hydroxypropanoyl]amino]-9-oxo-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-diene-11-carboxylic acid

C26H27N3O6S — CID 155317425

IUPAC(7S,11S)-7-[[2-[[2-(1-benzothiophen-3-yl)acetyl]amino]-3-hydroxypropanoyl]amino]-9-oxo-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-diene-11-carboxylic acid
SMILESO=C(Cc1csc2ccccc12)NC(CO)C(=O)N[C@H]1CCc2ccn3c2C1C(=O)C[C@H](C(=O)O)C3
InChIInChI=1S/C26H27N3O6S/c30-12-19(27-22(32)10-16-13-36-21-4-2-1-3-17(16)21)25(33)28-18-6-5-14-7-8-29-11-15(26(34)35)9-20(31)23(18)24(14)29/h1-4,7-8,13,15,18-19,23,30H,5-6,9-12H2,(H,27,32)(H,28,33)(H,34,35)/t15-,18-,19?,23?/m0/s1
InChIKeyYHNLRQRMMQJNRO-OCVHEKCCSA-N
MW509.58 g/mol
LogP1.61
Rot. Bonds7

About (7S,11S)-7-[[2-[[2-(1-benzothiophen-3-yl)acetyl]amino]-3-hydroxypropanoyl]amino]-9-oxo-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-diene-11-carboxylic acid

(7S,11S)-7-[[2-[[2-(1-benzothiophen-3-yl)acetyl]amino]-3-hydroxypropanoyl]amino]-9-oxo-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-diene-11-carboxylic acid (PubChem CID 155317425) has the molecular formula C26H27N3O6S and a molecular weight of 509.58 g/mol. Its IUPAC name is (7S,11S)-7-[[2-[[2-(1-benzothiophen-3-yl)acetyl]amino]-3-hydroxypropanoyl]amino]-9-oxo-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-diene-11-carboxylic acid.

Molecular Properties

Compound Name(7S,11S)-7-[[2-[[2-(1-benzothiophen-3-yl)acetyl]amino]-3-hydroxypropanoyl]amino]-9-oxo-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-diene-11-carboxylic acid
PubChem CID155317425
Molecular FormulaC26H27N3O6S
Molecular Weight509.58 g/mol
Exact Mass509.16
IUPAC Name(7S,11S)-7-[[2-[[2-(1-benzothiophen-3-yl)acetyl]amino]-3-hydroxypropanoyl]amino]-9-oxo-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-diene-11-carboxylic acid
SMILESO=C(Cc1csc2ccccc12)NC(CO)C(=O)N[C@H]1CCc2ccn3c2C1C(=O)C[C@H](C(=O)O)C3
InChIInChI=1S/C26H27N3O6S/c30-12-19(27-22(32)10-16-13-36-21-4-2-1-3-17(16)21)25(33)28-18-6-5-14-7-8-29-11-15(26(34)35)9-20(31)23(18)24(14)29/h1-4,7-8,13,15,18-19,23,30H,5-6,9-12H2,(H,27,32)(H,28,33)(H,34,35)/t15-,18-,19?,23?/m0/s1
InChIKeyYHNLRQRMMQJNRO-OCVHEKCCSA-N
XLogP1.61
TPSA137.73 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.58
LogP ≤ 51.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (7S,11S)-7-[[2-[[2-(1-benzothiophen-3-yl)acetyl]amino]-3-hydroxypropanoyl]amino]-9-oxo-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-diene-11-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S,11S)-7-[[2-[[2-(1-benzothiophen-3-yl)acetyl]amino]-3-hydroxypropanoyl]amino]-9-oxo-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-diene-11-carboxylic acid?
The IUPAC name of (7S,11S)-7-[[2-[[2-(1-benzothiophen-3-yl)acetyl]amino]-3-hydroxypropanoyl]amino]-9-oxo-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-diene-11-carboxylic acid (CID 155317425) is (7S,11S)-7-[[2-[[2-(1-benzothiophen-3-yl)acetyl]amino]-3-hydroxypropanoyl]amino]-9-oxo-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-diene-11-carboxylic acid.
What is the SMILES notation for (7S,11S)-7-[[2-[[2-(1-benzothiophen-3-yl)acetyl]amino]-3-hydroxypropanoyl]amino]-9-oxo-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-diene-11-carboxylic acid?
The canonical SMILES for (7S,11S)-7-[[2-[[2-(1-benzothiophen-3-yl)acetyl]amino]-3-hydroxypropanoyl]amino]-9-oxo-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-diene-11-carboxylic acid is O=C(Cc1csc2ccccc12)NC(CO)C(=O)N[C@H]1CCc2ccn3c2C1C(=O)C[C@H](C(=O)O)C3.
What is the InChIKey of (7S,11S)-7-[[2-[[2-(1-benzothiophen-3-yl)acetyl]amino]-3-hydroxypropanoyl]amino]-9-oxo-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-diene-11-carboxylic acid?
The InChIKey is YHNLRQRMMQJNRO-OCVHEKCCSA-N. The full InChI is InChI=1S/C26H27N3O6S/c30-12-19(27-22(32)10-16-13-36-21-4-2-1-3-17(16)21)25(33)28-18-6-5-14-7-8-29-11-15(26(34)35)9-20(31)23(18)24(14)29/h1-4,7-8,13,15,18-19,23,30H,5-6,9-12H2,(H,27,32)(H,28,33)(H,34,35)/t15-,18-,19?,23?/m0/s1.
What are the key properties of (7S,11S)-7-[[2-[[2-(1-benzothiophen-3-yl)acetyl]amino]-3-hydroxypropanoyl]amino]-9-oxo-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-diene-11-carboxylic acid?
(7S,11S)-7-[[2-[[2-(1-benzothiophen-3-yl)acetyl]amino]-3-hydroxypropanoyl]amino]-9-oxo-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-diene-11-carboxylic acid has a molecular weight of 509.58 g/mol, XLogP of 1.61, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,11S)-7-[[2-[[2-(1-benzothiophen-3-yl)acetyl]amino]-3-hydroxypropanoyl]amino]-9-oxo-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-diene-11-carboxylic acid is sourced from PubChem (CID 155317425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).