(2S)-N-[(2S)-1-[(3aS,7aR)-7-oxo-6-(2-phenylethyl)-2,3,3a,4,5,7a-hexahydropyrrolo[2,3-c]pyridin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide

C24H36N4O3 — CID 59788059

IUPAC(2S)-N-[(2S)-1-[(3aS,7aR)-7-oxo-6-(2-phenylethyl)-2,3,3a,4,5,7a-hexahydropyrrolo[2,3-c]pyridin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@@H]2CCN(CCc3ccccc3)C(=O)[C@@H]21)C(C)C
InChIInChI=1S/C24H36N4O3/c1-16(2)20(26-22(29)17(3)25-4)23(30)28-15-12-19-11-14-27(24(31)21(19)28)13-10-18-8-6-5-7-9-18/h5-9,16-17,19-21,25H,10-15H2,1-4H3,(H,26,29)/t17-,19-,20-,21+/m0/s1
InChIKeyAVKPPHWZKQJGHK-ZIBCJSCZSA-N
MW428.58 g/mol
LogP1.43
Rot. Bonds8

About (2S)-N-[(2S)-1-[(3aS,7aR)-7-oxo-6-(2-phenylethyl)-2,3,3a,4,5,7a-hexahydropyrrolo[2,3-c]pyridin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide

(2S)-N-[(2S)-1-[(3aS,7aR)-7-oxo-6-(2-phenylethyl)-2,3,3a,4,5,7a-hexahydropyrrolo[2,3-c]pyridin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide (PubChem CID 59788059) has the molecular formula C24H36N4O3 and a molecular weight of 428.58 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[(3aS,7aR)-7-oxo-6-(2-phenylethyl)-2,3,3a,4,5,7a-hexahydropyrrolo[2,3-c]pyridin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-[(3aS,7aR)-7-oxo-6-(2-phenylethyl)-2,3,3a,4,5,7a-hexahydropyrrolo[2,3-c]pyridin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
PubChem CID59788059
Molecular FormulaC24H36N4O3
Molecular Weight428.58 g/mol
Exact Mass428.28
IUPAC Name(2S)-N-[(2S)-1-[(3aS,7aR)-7-oxo-6-(2-phenylethyl)-2,3,3a,4,5,7a-hexahydropyrrolo[2,3-c]pyridin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@@H]2CCN(CCc3ccccc3)C(=O)[C@@H]21)C(C)C
InChIInChI=1S/C24H36N4O3/c1-16(2)20(26-22(29)17(3)25-4)23(30)28-15-12-19-11-14-27(24(31)21(19)28)13-10-18-8-6-5-7-9-18/h5-9,16-17,19-21,25H,10-15H2,1-4H3,(H,26,29)/t17-,19-,20-,21+/m0/s1
InChIKeyAVKPPHWZKQJGHK-ZIBCJSCZSA-N
XLogP1.43
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.58
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-N-[(2S)-1-[(3aS,7aR)-7-oxo-6-(2-phenylethyl)-2,3,3a,4,5,7a-hexahydropyrrolo[2,3-c]pyridin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide with MolForge

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Related Compounds

(2R)-N-[(1S)-2-[(3aR,7aS)-7-oxo-6-(2-phenylethyl)-2,3,3a,4,5,7a-hexahydropyrrolo[2,3-c]pyridin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
CID 11525646
(2S)-N-[1-[(3aR,7aS)-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
CID 71002009
(2S)-N-[(2S)-1-[(3aR,6aS)-6-[(2-phenylacetyl)amino]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
CID 143116318
(2S)-N-[2-[(3aR,8aS)-8-oxo-7-(2-phenylethyl)-3,3a,4,5,6,8a-hexahydro-2H-pyrrolo[2,3-c]azepin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)butanamide
CID 143118348
(2S)-N-[(1S)-2-[(3aS,6aS)-6-oxo-5-(2-phenylethyl)-3,3a,4,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)butanamide
CID 11634152
(2S)-N-[(Z,2S,7S)-1-[(3aR,8aS)-8-oxo-7-(2-phenylethyl)-3,3a,4,5,6,8a-hexahydro-2H-pyrrolo[2,3-c]azepin-1-yl]-8-[(8aS)-8-methoxy-7-(2-phenylethyl)-2,3,3a,4,5,6,8,8a-octahydropyrrolo[2,3-c]azepin-1-yl]-7-[[(3R)-3-amino-3-(methylamino)-2-oxopropyl]amino]-1,8-dioxooct-4-en-2-yl]-2-(methylamino)propanamide
CID 134579191
N-[1-[2-[(benzylsulfonylamino)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
CID 11662110
N-[1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-6-yl]-2,2-diphenylpropanamide
CID 59679717
(2S)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide
CID 58609613
N-[1-(4-acetyl-6-phenoxy-2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrol-1-yl)-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
CID 67608112
[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-(2-phenylethyl)piperazin-2-yl] N-(1,2,3,4-tetrahydronaphthalen-1-yl)carbamate
CID 68803538
2-(methylamino)-N-[3-methyl-1-(4-methylsulfonyl-6-phenoxy-2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrol-1-yl)-1-oxobutan-2-yl]propanamide
CID 67517485

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[(3aS,7aR)-7-oxo-6-(2-phenylethyl)-2,3,3a,4,5,7a-hexahydropyrrolo[2,3-c]pyridin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[(2S)-1-[(3aS,7aR)-7-oxo-6-(2-phenylethyl)-2,3,3a,4,5,7a-hexahydropyrrolo[2,3-c]pyridin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide (CID 59788059) is (2S)-N-[(2S)-1-[(3aS,7aR)-7-oxo-6-(2-phenylethyl)-2,3,3a,4,5,7a-hexahydropyrrolo[2,3-c]pyridin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-N-[(2S)-1-[(3aS,7aR)-7-oxo-6-(2-phenylethyl)-2,3,3a,4,5,7a-hexahydropyrrolo[2,3-c]pyridin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[(2S)-1-[(3aS,7aR)-7-oxo-6-(2-phenylethyl)-2,3,3a,4,5,7a-hexahydropyrrolo[2,3-c]pyridin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@@H]2CCN(CCc3ccccc3)C(=O)[C@@H]21)C(C)C.
What is the InChIKey of (2S)-N-[(2S)-1-[(3aS,7aR)-7-oxo-6-(2-phenylethyl)-2,3,3a,4,5,7a-hexahydropyrrolo[2,3-c]pyridin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide?
The InChIKey is AVKPPHWZKQJGHK-ZIBCJSCZSA-N. The full InChI is InChI=1S/C24H36N4O3/c1-16(2)20(26-22(29)17(3)25-4)23(30)28-15-12-19-11-14-27(24(31)21(19)28)13-10-18-8-6-5-7-9-18/h5-9,16-17,19-21,25H,10-15H2,1-4H3,(H,26,29)/t17-,19-,20-,21+/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-[(3aS,7aR)-7-oxo-6-(2-phenylethyl)-2,3,3a,4,5,7a-hexahydropyrrolo[2,3-c]pyridin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide?
(2S)-N-[(2S)-1-[(3aS,7aR)-7-oxo-6-(2-phenylethyl)-2,3,3a,4,5,7a-hexahydropyrrolo[2,3-c]pyridin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide has a molecular weight of 428.58 g/mol, XLogP of 1.43, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-[(3aS,7aR)-7-oxo-6-(2-phenylethyl)-2,3,3a,4,5,7a-hexahydropyrrolo[2,3-c]pyridin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 59788059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).