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

C29H41F2N5O3 — CID 58137948

IUPAC(3S,8aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1R)-3,3-difluoro-1,2-dihydroinden-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H]2CCCN2C[C@H]1C(=O)N[C@@H]1CC(F)(F)c2ccccc21)C1CCCCC1
InChIInChI=1S/C29H41F2N5O3/c1-18(32-2)26(37)34-25(19-9-4-3-5-10-19)28(39)36-16-20-11-8-14-35(20)17-24(36)27(38)33-23-15-29(30,31)22-13-7-6-12-21(22)23/h6-7,12-13,18-20,23-25,32H,3-5,8-11,14-17H2,1-2H3,(H,33,38)(H,34,37)/t18-,20+,23+,24-,25-/m0/s1
InChIKeyXBQHACMANPDSCV-FWOJYXMASA-N
MW545.68 g/mol
LogP2.69
Rot. Bonds7

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

(3S,8aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1R)-3,3-difluoro-1,2-dihydroinden-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide (PubChem CID 58137948) has the molecular formula C29H41F2N5O3 and a molecular weight of 545.68 g/mol. Its IUPAC name is (3S,8aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1R)-3,3-difluoro-1,2-dihydroinden-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide.

Molecular Properties

Compound Name(3S,8aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1R)-3,3-difluoro-1,2-dihydroinden-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide
PubChem CID58137948
Molecular FormulaC29H41F2N5O3
Molecular Weight545.68 g/mol
Exact Mass545.32
IUPAC Name(3S,8aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1R)-3,3-difluoro-1,2-dihydroinden-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H]2CCCN2C[C@H]1C(=O)N[C@@H]1CC(F)(F)c2ccccc21)C1CCCCC1
InChIInChI=1S/C29H41F2N5O3/c1-18(32-2)26(37)34-25(19-9-4-3-5-10-19)28(39)36-16-20-11-8-14-35(20)17-24(36)27(38)33-23-15-29(30,31)22-13-7-6-12-21(22)23/h6-7,12-13,18-20,23-25,32H,3-5,8-11,14-17H2,1-2H3,(H,33,38)(H,34,37)/t18-,20+,23+,24-,25-/m0/s1
InChIKeyXBQHACMANPDSCV-FWOJYXMASA-N
XLogP2.69
TPSA93.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.68
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3S,8aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1R)-3,3-difluoro-1,2-dihydroinden-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide 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)-3,3-difluoro-1,2-dihydroinden-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide?
The IUPAC name of (3S,8aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1R)-3,3-difluoro-1,2-dihydroinden-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide (CID 58137948) is (3S,8aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1R)-3,3-difluoro-1,2-dihydroinden-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide.
What is the SMILES notation for (3S,8aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1R)-3,3-difluoro-1,2-dihydroinden-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide?
The canonical SMILES for (3S,8aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1R)-3,3-difluoro-1,2-dihydroinden-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H]2CCCN2C[C@H]1C(=O)N[C@@H]1CC(F)(F)c2ccccc21)C1CCCCC1.
What is the InChIKey of (3S,8aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1R)-3,3-difluoro-1,2-dihydroinden-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide?
The InChIKey is XBQHACMANPDSCV-FWOJYXMASA-N. The full InChI is InChI=1S/C29H41F2N5O3/c1-18(32-2)26(37)34-25(19-9-4-3-5-10-19)28(39)36-16-20-11-8-14-35(20)17-24(36)27(38)33-23-15-29(30,31)22-13-7-6-12-21(22)23/h6-7,12-13,18-20,23-25,32H,3-5,8-11,14-17H2,1-2H3,(H,33,38)(H,34,37)/t18-,20+,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-[(1R)-3,3-difluoro-1,2-dihydroinden-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide?
(3S,8aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1R)-3,3-difluoro-1,2-dihydroinden-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide has a molecular weight of 545.68 g/mol, XLogP of 2.69, 7 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)-3,3-difluoro-1,2-dihydroinden-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide is sourced from PubChem (CID 58137948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).