(2S)-N-[(1S)-2-[(3aS,6aS)-5-(2,3-dihydro-1H-inden-2-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)butanamide

C29H44N4O2 — CID 59788084

IUPAC(2S)-N-[(1S)-2-[(3aS,6aS)-5-(2,3-dihydro-1H-inden-2-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)butanamide
SMILESCC[C@H](NC)C(=O)N[C@H](C(=O)N1CC[C@H]2CN(CC3Cc4ccccc4C3)C[C@H]21)C1CCCCC1
InChIInChI=1S/C29H44N4O2/c1-3-25(30-2)28(34)31-27(21-9-5-4-6-10-21)29(35)33-14-13-24-18-32(19-26(24)33)17-20-15-22-11-7-8-12-23(22)16-20/h7-8,11-12,20-21,24-27,30H,3-6,9-10,13-19H2,1-2H3,(H,31,34)/t24-,25-,26+,27-/m0/s1
InChIKeyURDXFVICKUXPRC-NFGXINMFSA-N
MW480.70 g/mol
LogP3.00
Rot. Bonds8

About (2S)-N-[(1S)-2-[(3aS,6aS)-5-(2,3-dihydro-1H-inden-2-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)butanamide

(2S)-N-[(1S)-2-[(3aS,6aS)-5-(2,3-dihydro-1H-inden-2-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)butanamide (PubChem CID 59788084) has the molecular formula C29H44N4O2 and a molecular weight of 480.70 g/mol. Its IUPAC name is (2S)-N-[(1S)-2-[(3aS,6aS)-5-(2,3-dihydro-1H-inden-2-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)butanamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-2-[(3aS,6aS)-5-(2,3-dihydro-1H-inden-2-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)butanamide
PubChem CID59788084
Molecular FormulaC29H44N4O2
Molecular Weight480.70 g/mol
Exact Mass480.35
IUPAC Name(2S)-N-[(1S)-2-[(3aS,6aS)-5-(2,3-dihydro-1H-inden-2-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)butanamide
SMILESCC[C@H](NC)C(=O)N[C@H](C(=O)N1CC[C@H]2CN(CC3Cc4ccccc4C3)C[C@H]21)C1CCCCC1
InChIInChI=1S/C29H44N4O2/c1-3-25(30-2)28(34)31-27(21-9-5-4-6-10-21)29(35)33-14-13-24-18-32(19-26(24)33)17-20-15-22-11-7-8-12-23(22)16-20/h7-8,11-12,20-21,24-27,30H,3-6,9-10,13-19H2,1-2H3,(H,31,34)/t24-,25-,26+,27-/m0/s1
InChIKeyURDXFVICKUXPRC-NFGXINMFSA-N
XLogP3.00
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.70
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-N-[(1S)-2-[(3aS,6aS)-5-(2,3-dihydro-1H-inden-2-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)butanamide with MolForge

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Related Compounds

(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-[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-[(2S)-1-[(3aR,7aS)-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)butanamide
CID 11633615
N-[(1S)-2-[2-(1-benzyltetrazol-5-yl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)butanamide
CID 67003841
N-[(1S)-1-cyclohexyl-2-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
CID 11669363
(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[2,3-dihydro-1H-inden-2-yl(ethyl)amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
CID 59788052
N-[(1S)-1-cyclohexyl-2-[(2S)-2-(2,3-dihydro-1H-inden-2-yloxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
CID 140529615
N-[(1S)-2-[(3aR,7aS)-6-[2-[3-(trifluoromethoxy)phenyl]ethyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
CID 68927657
(2S)-N-[(1S)-2-[(3aR,7aS)-6-[2-[3-(ethenylsulfonylamino)phenyl]ethyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
CID 58491563
(2R)-N-[(1S)-2-[(2S)-2-(4-benzyl-1,3,5-triazin-2-yl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-methylbutanamide
CID 58515400
tert-butyl N-[(2S)-1-[[(1S)-2-[(3aR,7aS)-6-[2-(4-hydroxyphenyl)ethyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 126511537
(3S)-4-[(3aR,7aS)-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-3-cyclohexyl-2-ethyl-2-(methylamino)-4-oxobutanamide
CID 140529602

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-2-[(3aS,6aS)-5-(2,3-dihydro-1H-inden-2-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)butanamide?
The IUPAC name of (2S)-N-[(1S)-2-[(3aS,6aS)-5-(2,3-dihydro-1H-inden-2-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)butanamide (CID 59788084) is (2S)-N-[(1S)-2-[(3aS,6aS)-5-(2,3-dihydro-1H-inden-2-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)butanamide.
What is the SMILES notation for (2S)-N-[(1S)-2-[(3aS,6aS)-5-(2,3-dihydro-1H-inden-2-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)butanamide?
The canonical SMILES for (2S)-N-[(1S)-2-[(3aS,6aS)-5-(2,3-dihydro-1H-inden-2-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)butanamide is CC[C@H](NC)C(=O)N[C@H](C(=O)N1CC[C@H]2CN(CC3Cc4ccccc4C3)C[C@H]21)C1CCCCC1.
What is the InChIKey of (2S)-N-[(1S)-2-[(3aS,6aS)-5-(2,3-dihydro-1H-inden-2-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)butanamide?
The InChIKey is URDXFVICKUXPRC-NFGXINMFSA-N. The full InChI is InChI=1S/C29H44N4O2/c1-3-25(30-2)28(34)31-27(21-9-5-4-6-10-21)29(35)33-14-13-24-18-32(19-26(24)33)17-20-15-22-11-7-8-12-23(22)16-20/h7-8,11-12,20-21,24-27,30H,3-6,9-10,13-19H2,1-2H3,(H,31,34)/t24-,25-,26+,27-/m0/s1.
What are the key properties of (2S)-N-[(1S)-2-[(3aS,6aS)-5-(2,3-dihydro-1H-inden-2-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)butanamide?
(2S)-N-[(1S)-2-[(3aS,6aS)-5-(2,3-dihydro-1H-inden-2-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)butanamide has a molecular weight of 480.70 g/mol, XLogP of 3.00, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-2-[(3aS,6aS)-5-(2,3-dihydro-1H-inden-2-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)butanamide is sourced from PubChem (CID 59788084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).