(2S)-2-amino-1-[(2R)-2-[6-(benzenesulfonyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carbonyl]pyrrolidin-1-yl]-3-phenylpropan-1-one;2,2,2-trifluoroacetic acid

C29H35F3N4O6S — CID 53464124

IUPAC(2S)-2-amino-1-[(2R)-2-[6-(benzenesulfonyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carbonyl]pyrrolidin-1-yl]-3-phenylpropan-1-one;2,2,2-trifluoroacetic acid
SMILESN[C@@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)N1CCC2CCN(S(=O)(=O)c3ccccc3)CC21.O=C(O)C(F)(F)F
InChIInChI=1S/C27H34N4O4S.C2HF3O2/c28-23(18-20-8-3-1-4-9-20)26(32)30-15-7-12-24(30)27(33)31-17-14-21-13-16-29(19-25(21)31)36(34,35)22-10-5-2-6-11-22;3-2(4,5)1(6)7/h1-6,8-11,21,23-25H,7,12-19,28H2;(H,6,7)/t21?,23-,24+,25?;/m0./s1
InChIKeyPAGDBTACKLTODT-DTIGMKHTSA-N
MW624.68 g/mol
LogP2.49
Rot. Bonds6

About (2S)-2-amino-1-[(2R)-2-[6-(benzenesulfonyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carbonyl]pyrrolidin-1-yl]-3-phenylpropan-1-one;2,2,2-trifluoroacetic acid

(2S)-2-amino-1-[(2R)-2-[6-(benzenesulfonyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carbonyl]pyrrolidin-1-yl]-3-phenylpropan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 53464124) has the molecular formula C29H35F3N4O6S and a molecular weight of 624.68 g/mol. Its IUPAC name is (2S)-2-amino-1-[(2R)-2-[6-(benzenesulfonyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carbonyl]pyrrolidin-1-yl]-3-phenylpropan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-2-amino-1-[(2R)-2-[6-(benzenesulfonyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carbonyl]pyrrolidin-1-yl]-3-phenylpropan-1-one;2,2,2-trifluoroacetic acid
PubChem CID53464124
Molecular FormulaC29H35F3N4O6S
Molecular Weight624.68 g/mol
Exact Mass624.22
IUPAC Name(2S)-2-amino-1-[(2R)-2-[6-(benzenesulfonyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carbonyl]pyrrolidin-1-yl]-3-phenylpropan-1-one;2,2,2-trifluoroacetic acid
SMILESN[C@@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)N1CCC2CCN(S(=O)(=O)c3ccccc3)CC21.O=C(O)C(F)(F)F
InChIInChI=1S/C27H34N4O4S.C2HF3O2/c28-23(18-20-8-3-1-4-9-20)26(32)30-15-7-12-24(30)27(33)31-17-14-21-13-16-29(19-25(21)31)36(34,35)22-10-5-2-6-11-22;3-2(4,5)1(6)7/h1-6,8-11,21,23-25H,7,12-19,28H2;(H,6,7)/t21?,23-,24+,25?;/m0./s1
InChIKeyPAGDBTACKLTODT-DTIGMKHTSA-N
XLogP2.49
TPSA141.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.68
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-2-amino-1-[(2R)-2-[6-(benzenesulfonyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carbonyl]pyrrolidin-1-yl]-3-phenylpropan-1-one;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[(2R)-2-[6-(benzenesulfonyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carbonyl]pyrrolidin-1-yl]-3-phenylpropan-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-2-amino-1-[(2R)-2-[6-(benzenesulfonyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carbonyl]pyrrolidin-1-yl]-3-phenylpropan-1-one;2,2,2-trifluoroacetic acid (CID 53464124) is (2S)-2-amino-1-[(2R)-2-[6-(benzenesulfonyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carbonyl]pyrrolidin-1-yl]-3-phenylpropan-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-2-amino-1-[(2R)-2-[6-(benzenesulfonyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carbonyl]pyrrolidin-1-yl]-3-phenylpropan-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-2-amino-1-[(2R)-2-[6-(benzenesulfonyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carbonyl]pyrrolidin-1-yl]-3-phenylpropan-1-one;2,2,2-trifluoroacetic acid is N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)N1CCC2CCN(S(=O)(=O)c3ccccc3)CC21.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-2-amino-1-[(2R)-2-[6-(benzenesulfonyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carbonyl]pyrrolidin-1-yl]-3-phenylpropan-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is PAGDBTACKLTODT-DTIGMKHTSA-N. The full InChI is InChI=1S/C27H34N4O4S.C2HF3O2/c28-23(18-20-8-3-1-4-9-20)26(32)30-15-7-12-24(30)27(33)31-17-14-21-13-16-29(19-25(21)31)36(34,35)22-10-5-2-6-11-22;3-2(4,5)1(6)7/h1-6,8-11,21,23-25H,7,12-19,28H2;(H,6,7)/t21?,23-,24+,25?;/m0./s1.
What are the key properties of (2S)-2-amino-1-[(2R)-2-[6-(benzenesulfonyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carbonyl]pyrrolidin-1-yl]-3-phenylpropan-1-one;2,2,2-trifluoroacetic acid?
(2S)-2-amino-1-[(2R)-2-[6-(benzenesulfonyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carbonyl]pyrrolidin-1-yl]-3-phenylpropan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 624.68 g/mol, XLogP of 2.49, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[(2R)-2-[6-(benzenesulfonyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carbonyl]pyrrolidin-1-yl]-3-phenylpropan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 53464124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).