(3S,3aS,6aR)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-(6H-thieno[2,3-b]pyrrole-5-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide

C23H28N4O5S — CID 162695462

IUPAC(3S,3aS,6aR)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-(6H-thieno[2,3-b]pyrrole-5-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
SMILESO=C1NCC[C@H]1C[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)c1cc2ccsc2[nH]1)C(=O)CO
InChIInChI=1S/C23H28N4O5S/c28-11-18(29)16(8-12-4-6-24-20(12)30)25-21(31)19-15-3-1-2-14(15)10-27(19)23(32)17-9-13-5-7-33-22(13)26-17/h5,7,9,12,14-16,19,26,28H,1-4,6,8,10-11H2,(H,24,30)(H,25,31)/t12-,14-,15-,16-,19-/m0/s1
InChIKeyGOHABSCBDYLXPE-RWBKLUSOSA-N
MW472.57 g/mol
LogP1.04
Rot. Bonds7

About (3S,3aS,6aR)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-(6H-thieno[2,3-b]pyrrole-5-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide

(3S,3aS,6aR)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-(6H-thieno[2,3-b]pyrrole-5-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (PubChem CID 162695462) has the molecular formula C23H28N4O5S and a molecular weight of 472.57 g/mol. Its IUPAC name is (3S,3aS,6aR)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-(6H-thieno[2,3-b]pyrrole-5-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide.

Molecular Properties

Compound Name(3S,3aS,6aR)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-(6H-thieno[2,3-b]pyrrole-5-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
PubChem CID162695462
Molecular FormulaC23H28N4O5S
Molecular Weight472.57 g/mol
Exact Mass472.18
IUPAC Name(3S,3aS,6aR)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-(6H-thieno[2,3-b]pyrrole-5-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
SMILESO=C1NCC[C@H]1C[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)c1cc2ccsc2[nH]1)C(=O)CO
InChIInChI=1S/C23H28N4O5S/c28-11-18(29)16(8-12-4-6-24-20(12)30)25-21(31)19-15-3-1-2-14(15)10-27(19)23(32)17-9-13-5-7-33-22(13)26-17/h5,7,9,12,14-16,19,26,28H,1-4,6,8,10-11H2,(H,24,30)(H,25,31)/t12-,14-,15-,16-,19-/m0/s1
InChIKeyGOHABSCBDYLXPE-RWBKLUSOSA-N
XLogP1.04
TPSA131.60 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.57
LogP ≤ 51.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (3S,3aS,6aR)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-(6H-thieno[2,3-b]pyrrole-5-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide with MolForge

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Related Compounds

(3S,3aS,6aR)-2-(3-azatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carbonyl)-N-[4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 166936543
2-(4,7-dichloro-1H-indole-2-carbonyl)-N-[4-hydroxy-3-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 166936769
(3S,3aS,6aR)-2-(1,1-dioxo-3,4-dihydro-2H-thieno[3,2-b]pyrrole-5-carbonyl)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 162695679
2-(4-benzoyl-1H-pyrrole-2-carbonyl)-N-[4-hydroxy-3-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 166937076
2-(4,6-dichloro-1H-indole-2-carbonyl)-N-[4-hydroxy-3-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 166936323
2-[4-(1,1-difluoroethyl)-1H-indole-2-carbonyl]-N-[4-hydroxy-3-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 166936283
2-(4,7-dichloro-5-fluoro-1H-indole-2-carbonyl)-N-[4-hydroxy-3-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 166936477
(3S,3aS,6aR)-2-(7-bromo-4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 162695701
(3S,3aS,6aR)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[4-(trifluoromethoxy)-1H-indole-2-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 162695274
(1S,3aR,7aS)-2-(4-chloro-6-phenyl-1H-indole-2-carbonyl)-N-[4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxamide
CID 166936946
(3S,3aS,6aR)-2-(5-fluoro-1H-indole-2-carbonyl)-N-[(2R)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 166170645
(3S,3aS,6aR)-N-[4-hydroxy-3-oxo-1-(2-oxopiperidin-3-yl)butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 166936350

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aR)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-(6H-thieno[2,3-b]pyrrole-5-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?
The IUPAC name of (3S,3aS,6aR)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-(6H-thieno[2,3-b]pyrrole-5-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (CID 162695462) is (3S,3aS,6aR)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-(6H-thieno[2,3-b]pyrrole-5-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide.
What is the SMILES notation for (3S,3aS,6aR)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-(6H-thieno[2,3-b]pyrrole-5-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?
The canonical SMILES for (3S,3aS,6aR)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-(6H-thieno[2,3-b]pyrrole-5-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is O=C1NCC[C@H]1C[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)c1cc2ccsc2[nH]1)C(=O)CO.
What is the InChIKey of (3S,3aS,6aR)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-(6H-thieno[2,3-b]pyrrole-5-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?
The InChIKey is GOHABSCBDYLXPE-RWBKLUSOSA-N. The full InChI is InChI=1S/C23H28N4O5S/c28-11-18(29)16(8-12-4-6-24-20(12)30)25-21(31)19-15-3-1-2-14(15)10-27(19)23(32)17-9-13-5-7-33-22(13)26-17/h5,7,9,12,14-16,19,26,28H,1-4,6,8,10-11H2,(H,24,30)(H,25,31)/t12-,14-,15-,16-,19-/m0/s1.
What are the key properties of (3S,3aS,6aR)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-(6H-thieno[2,3-b]pyrrole-5-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?
(3S,3aS,6aR)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-(6H-thieno[2,3-b]pyrrole-5-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide has a molecular weight of 472.57 g/mol, XLogP of 1.04, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6aR)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-(6H-thieno[2,3-b]pyrrole-5-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is sourced from PubChem (CID 162695462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).