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

C24H33N5O4 — CID 70791838

IUPAC(3S,8aR)-2-[2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1R)-4-oxo-2,3-dihydro-1H-naphthalen-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide
SMILESCN[C@@H](C)C(=O)NCC(=O)N1C[C@H]2CCCN2C[C@H]1C(=O)N[C@@H]1CCC(=O)c2ccccc21
InChIInChI=1S/C24H33N5O4/c1-15(25-2)23(32)26-12-22(31)29-13-16-6-5-11-28(16)14-20(29)24(33)27-19-9-10-21(30)18-8-4-3-7-17(18)19/h3-4,7-8,15-16,19-20,25H,5-6,9-14H2,1-2H3,(H,26,32)(H,27,33)/t15-,16+,19+,20-/m0/s1
InChIKeyFIKODVCQFRDJAC-FIYPYCPBSA-N
MW455.56 g/mol
LogP0.22
Rot. Bonds6

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

(3S,8aR)-2-[2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1R)-4-oxo-2,3-dihydro-1H-naphthalen-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide (PubChem CID 70791838) has the molecular formula C24H33N5O4 and a molecular weight of 455.56 g/mol. Its IUPAC name is (3S,8aR)-2-[2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1R)-4-oxo-2,3-dihydro-1H-naphthalen-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide.

Molecular Properties

Compound Name(3S,8aR)-2-[2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1R)-4-oxo-2,3-dihydro-1H-naphthalen-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide
PubChem CID70791838
Molecular FormulaC24H33N5O4
Molecular Weight455.56 g/mol
Exact Mass455.25
IUPAC Name(3S,8aR)-2-[2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1R)-4-oxo-2,3-dihydro-1H-naphthalen-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide
SMILESCN[C@@H](C)C(=O)NCC(=O)N1C[C@H]2CCCN2C[C@H]1C(=O)N[C@@H]1CCC(=O)c2ccccc21
InChIInChI=1S/C24H33N5O4/c1-15(25-2)23(32)26-12-22(31)29-13-16-6-5-11-28(16)14-20(29)24(33)27-19-9-10-21(30)18-8-4-3-7-17(18)19/h3-4,7-8,15-16,19-20,25H,5-6,9-14H2,1-2H3,(H,26,32)(H,27,33)/t15-,16+,19+,20-/m0/s1
InChIKeyFIKODVCQFRDJAC-FIYPYCPBSA-N
XLogP0.22
TPSA110.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 50.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3S,8aR)-2-[2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1R)-4-oxo-2,3-dihydro-1H-naphthalen-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide with MolForge

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Related Compounds

(3S,8aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(2,3-dihydro-1-benzofuran-3-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide
CID 58137847
(2S)-1-[2-[[(3S)-3-(methylamino)but-1-en-2-yl]amino]acetyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
CID 90147729
(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
(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[12-[(3S)-4-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]piperazin-1-yl]-12-oxododecanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]piperazine-2-carboxamide
CID 59440286
(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]-N-[(1R)-5-[(5R)-5-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
CID 162767688
(2S)-1-[2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
CID 134509592
(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;hydrochloride
CID 131858992
(2S)-1-[(2S,3S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide
CID 25241670
(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-(2-methylpropyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)piperazine-2-carboxamide
CID 70975380
[(1S)-2-[(3S,8aS)-3-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-cyclohexyl-2-oxoethyl]-tert-butylcarbamic acid
CID 66973247
(8R)-1-acetyl-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,3,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,3]diazocine-8-carboxamide
CID 166723351
1-acetyl-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,3,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,3]diazocine-8-carboxamide
CID 144636491

Frequently Asked Questions

What is the IUPAC name of (3S,8aR)-2-[2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1R)-4-oxo-2,3-dihydro-1H-naphthalen-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide?
The IUPAC name of (3S,8aR)-2-[2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1R)-4-oxo-2,3-dihydro-1H-naphthalen-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide (CID 70791838) is (3S,8aR)-2-[2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1R)-4-oxo-2,3-dihydro-1H-naphthalen-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-[2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1R)-4-oxo-2,3-dihydro-1H-naphthalen-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide?
The canonical SMILES for (3S,8aR)-2-[2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1R)-4-oxo-2,3-dihydro-1H-naphthalen-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide is CN[C@@H](C)C(=O)NCC(=O)N1C[C@H]2CCCN2C[C@H]1C(=O)N[C@@H]1CCC(=O)c2ccccc21.
What is the InChIKey of (3S,8aR)-2-[2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1R)-4-oxo-2,3-dihydro-1H-naphthalen-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide?
The InChIKey is FIKODVCQFRDJAC-FIYPYCPBSA-N. The full InChI is InChI=1S/C24H33N5O4/c1-15(25-2)23(32)26-12-22(31)29-13-16-6-5-11-28(16)14-20(29)24(33)27-19-9-10-21(30)18-8-4-3-7-17(18)19/h3-4,7-8,15-16,19-20,25H,5-6,9-14H2,1-2H3,(H,26,32)(H,27,33)/t15-,16+,19+,20-/m0/s1.
What are the key properties of (3S,8aR)-2-[2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1R)-4-oxo-2,3-dihydro-1H-naphthalen-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide?
(3S,8aR)-2-[2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1R)-4-oxo-2,3-dihydro-1H-naphthalen-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide has a molecular weight of 455.56 g/mol, XLogP of 0.22, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8aR)-2-[2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1R)-4-oxo-2,3-dihydro-1H-naphthalen-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide is sourced from PubChem (CID 70791838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).