(3S,8aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1R)-1-phenylethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide;dihydrochloride

C28H45Cl2N5O3 — CID 66973397

IUPAC(3S,8aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1R)-1-phenylethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide;dihydrochloride
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H]2CCCN2C[C@H]1C(=O)N[C@H](C)c1ccccc1)C1CCCCC1.Cl.Cl
InChIInChI=1S/C28H43N5O3.2ClH/c1-19(21-11-6-4-7-12-21)30-27(35)24-18-32-16-10-15-23(32)17-33(24)28(36)25(22-13-8-5-9-14-22)31-26(34)20(2)29-3;;/h4,6-7,11-12,19-20,22-25,29H,5,8-10,13-18H2,1-3H3,(H,30,35)(H,31,34);2*1H/t19-,20+,23-,24+,25+;;/m1../s1
InChIKeyFRKKUDOGGYDGNW-OCLLBFKNSA-N
MW570.61 g/mol
LogP3.06
Rot. Bonds8

About (3S,8aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1R)-1-phenylethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide;dihydrochloride

(3S,8aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1R)-1-phenylethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide;dihydrochloride (PubChem CID 66973397) has the molecular formula C28H45Cl2N5O3 and a molecular weight of 570.61 g/mol. Its IUPAC name is (3S,8aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1R)-1-phenylethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide;dihydrochloride.

Molecular Properties

Compound Name(3S,8aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1R)-1-phenylethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide;dihydrochloride
PubChem CID66973397
Molecular FormulaC28H45Cl2N5O3
Molecular Weight570.61 g/mol
Exact Mass569.29
IUPAC Name(3S,8aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1R)-1-phenylethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide;dihydrochloride
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H]2CCCN2C[C@H]1C(=O)N[C@H](C)c1ccccc1)C1CCCCC1.Cl.Cl
InChIInChI=1S/C28H43N5O3.2ClH/c1-19(21-11-6-4-7-12-21)30-27(35)24-18-32-16-10-15-23(32)17-33(24)28(36)25(22-13-8-5-9-14-22)31-26(34)20(2)29-3;;/h4,6-7,11-12,19-20,22-25,29H,5,8-10,13-18H2,1-3H3,(H,30,35)(H,31,34);2*1H/t19-,20+,23-,24+,25+;;/m1../s1
InChIKeyFRKKUDOGGYDGNW-OCLLBFKNSA-N
XLogP3.06
TPSA93.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.61
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3S,8aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1R)-1-phenylethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,8aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1R)-1-phenylethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide;dihydrochloride?
The IUPAC name of (3S,8aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1R)-1-phenylethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide;dihydrochloride (CID 66973397) is (3S,8aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1R)-1-phenylethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide;dihydrochloride.
What is the SMILES notation for (3S,8aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1R)-1-phenylethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide;dihydrochloride?
The canonical SMILES for (3S,8aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1R)-1-phenylethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide;dihydrochloride is CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H]2CCCN2C[C@H]1C(=O)N[C@H](C)c1ccccc1)C1CCCCC1.Cl.Cl.
What is the InChIKey of (3S,8aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1R)-1-phenylethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide;dihydrochloride?
The InChIKey is FRKKUDOGGYDGNW-OCLLBFKNSA-N. The full InChI is InChI=1S/C28H43N5O3.2ClH/c1-19(21-11-6-4-7-12-21)30-27(35)24-18-32-16-10-15-23(32)17-33(24)28(36)25(22-13-8-5-9-14-22)31-26(34)20(2)29-3;;/h4,6-7,11-12,19-20,22-25,29H,5,8-10,13-18H2,1-3H3,(H,30,35)(H,31,34);2*1H/t19-,20+,23-,24+,25+;;/m1../s1.
What are the key properties of (3S,8aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1R)-1-phenylethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide;dihydrochloride?
(3S,8aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1R)-1-phenylethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide;dihydrochloride has a molecular weight of 570.61 g/mol, XLogP of 3.06, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1R)-1-phenylethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide;dihydrochloride is sourced from PubChem (CID 66973397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).