(3S,6S,8aS)-6-[[(2S)-2-aminopropanoyl]amino]-5-oxo-N-(thiophen-3-ylmethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide

C17H24N4O3S — CID 11451372

IUPAC(3S,6S,8aS)-6-[[(2S)-2-aminopropanoyl]amino]-5-oxo-N-(thiophen-3-ylmethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide
SMILESC[C@H](N)C(=O)N[C@H]1CC[C@H]2CC[C@@H](C(=O)NCc3ccsc3)N2C1=O
InChIInChI=1S/C17H24N4O3S/c1-10(18)15(22)20-13-4-2-12-3-5-14(21(12)17(13)24)16(23)19-8-11-6-7-25-9-11/h6-7,9-10,12-14H,2-5,8,18H2,1H3,(H,19,23)(H,20,22)/t10-,12-,13-,14-/m0/s1
InChIKeyHMQGWOWHASDYBQ-PYJNHQTQSA-N
MW364.47 g/mol
LogP0.35
Rot. Bonds5

About (3S,6S,8aS)-6-[[(2S)-2-aminopropanoyl]amino]-5-oxo-N-(thiophen-3-ylmethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide

(3S,6S,8aS)-6-[[(2S)-2-aminopropanoyl]amino]-5-oxo-N-(thiophen-3-ylmethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide (PubChem CID 11451372) has the molecular formula C17H24N4O3S and a molecular weight of 364.47 g/mol. Its IUPAC name is (3S,6S,8aS)-6-[[(2S)-2-aminopropanoyl]amino]-5-oxo-N-(thiophen-3-ylmethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide.

Molecular Properties

Compound Name(3S,6S,8aS)-6-[[(2S)-2-aminopropanoyl]amino]-5-oxo-N-(thiophen-3-ylmethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide
PubChem CID11451372
Molecular FormulaC17H24N4O3S
Molecular Weight364.47 g/mol
Exact Mass364.16
IUPAC Name(3S,6S,8aS)-6-[[(2S)-2-aminopropanoyl]amino]-5-oxo-N-(thiophen-3-ylmethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide
SMILESC[C@H](N)C(=O)N[C@H]1CC[C@H]2CC[C@@H](C(=O)NCc3ccsc3)N2C1=O
InChIInChI=1S/C17H24N4O3S/c1-10(18)15(22)20-13-4-2-12-3-5-14(21(12)17(13)24)16(23)19-8-11-6-7-25-9-11/h6-7,9-10,12-14H,2-5,8,18H2,1H3,(H,19,23)(H,20,22)/t10-,12-,13-,14-/m0/s1
InChIKeyHMQGWOWHASDYBQ-PYJNHQTQSA-N
XLogP0.35
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 50.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3S,6S,8aS)-6-[[(2S)-2-aminopropanoyl]amino]-5-oxo-N-(thiophen-3-ylmethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6S,8aS)-6-[[(2S)-2-aminopropanoyl]amino]-5-oxo-N-(thiophen-3-ylmethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide?
The IUPAC name of (3S,6S,8aS)-6-[[(2S)-2-aminopropanoyl]amino]-5-oxo-N-(thiophen-3-ylmethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide (CID 11451372) is (3S,6S,8aS)-6-[[(2S)-2-aminopropanoyl]amino]-5-oxo-N-(thiophen-3-ylmethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide.
What is the SMILES notation for (3S,6S,8aS)-6-[[(2S)-2-aminopropanoyl]amino]-5-oxo-N-(thiophen-3-ylmethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide?
The canonical SMILES for (3S,6S,8aS)-6-[[(2S)-2-aminopropanoyl]amino]-5-oxo-N-(thiophen-3-ylmethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide is C[C@H](N)C(=O)N[C@H]1CC[C@H]2CC[C@@H](C(=O)NCc3ccsc3)N2C1=O.
What is the InChIKey of (3S,6S,8aS)-6-[[(2S)-2-aminopropanoyl]amino]-5-oxo-N-(thiophen-3-ylmethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide?
The InChIKey is HMQGWOWHASDYBQ-PYJNHQTQSA-N. The full InChI is InChI=1S/C17H24N4O3S/c1-10(18)15(22)20-13-4-2-12-3-5-14(21(12)17(13)24)16(23)19-8-11-6-7-25-9-11/h6-7,9-10,12-14H,2-5,8,18H2,1H3,(H,19,23)(H,20,22)/t10-,12-,13-,14-/m0/s1.
What are the key properties of (3S,6S,8aS)-6-[[(2S)-2-aminopropanoyl]amino]-5-oxo-N-(thiophen-3-ylmethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide?
(3S,6S,8aS)-6-[[(2S)-2-aminopropanoyl]amino]-5-oxo-N-(thiophen-3-ylmethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide has a molecular weight of 364.47 g/mol, XLogP of 0.35, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,8aS)-6-[[(2S)-2-aminopropanoyl]amino]-5-oxo-N-(thiophen-3-ylmethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide is sourced from PubChem (CID 11451372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).