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

C28H45Cl2N5O3 — CID 66973210

IUPAC(3S,8aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(2-methylphenyl)methyl]-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)NCc1ccccc1C)C1CCCCC1.Cl.Cl
InChIInChI=1S/C28H43N5O3.2ClH/c1-19-10-7-8-13-22(19)16-30-27(35)24-18-32-15-9-14-23(32)17-33(24)28(36)25(21-11-5-4-6-12-21)31-26(34)20(2)29-3;;/h7-8,10,13,20-21,23-25,29H,4-6,9,11-12,14-18H2,1-3H3,(H,30,35)(H,31,34);2*1H/t20-,23+,24-,25-;;/m0../s1
InChIKeyHXIBPFZVUMMKBX-NOTRFJHQSA-N
MW570.61 g/mol
LogP2.80
Rot. Bonds8

About (3S,8aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(2-methylphenyl)methyl]-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-[(2-methylphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide;dihydrochloride (PubChem CID 66973210) 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-[(2-methylphenyl)methyl]-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-[(2-methylphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide;dihydrochloride
PubChem CID66973210
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-[(2-methylphenyl)methyl]-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)NCc1ccccc1C)C1CCCCC1.Cl.Cl
InChIInChI=1S/C28H43N5O3.2ClH/c1-19-10-7-8-13-22(19)16-30-27(35)24-18-32-15-9-14-23(32)17-33(24)28(36)25(21-11-5-4-6-12-21)31-26(34)20(2)29-3;;/h7-8,10,13,20-21,23-25,29H,4-6,9,11-12,14-18H2,1-3H3,(H,30,35)(H,31,34);2*1H/t20-,23+,24-,25-;;/m0../s1
InChIKeyHXIBPFZVUMMKBX-NOTRFJHQSA-N
XLogP2.80
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 ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3S,8aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(2-methylphenyl)methyl]-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-[(2-methylphenyl)methyl]-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-[(2-methylphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide;dihydrochloride (CID 66973210) is (3S,8aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(2-methylphenyl)methyl]-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-[(2-methylphenyl)methyl]-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-[(2-methylphenyl)methyl]-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)NCc1ccccc1C)C1CCCCC1.Cl.Cl.
What is the InChIKey of (3S,8aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(2-methylphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide;dihydrochloride?
The InChIKey is HXIBPFZVUMMKBX-NOTRFJHQSA-N. The full InChI is InChI=1S/C28H43N5O3.2ClH/c1-19-10-7-8-13-22(19)16-30-27(35)24-18-32-15-9-14-23(32)17-33(24)28(36)25(21-11-5-4-6-12-21)31-26(34)20(2)29-3;;/h7-8,10,13,20-21,23-25,29H,4-6,9,11-12,14-18H2,1-3H3,(H,30,35)(H,31,34);2*1H/t20-,23+,24-,25-;;/m0../s1.
What are the key properties of (3S,8aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(2-methylphenyl)methyl]-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-[(2-methylphenyl)methyl]-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 2.80, 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-[(2-methylphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide;dihydrochloride is sourced from PubChem (CID 66973210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).