(2S)-N-[2-[(3aR,6S,6aS)-6a-methyl-6-naphthalen-2-yloxy-2,3,3a,4,5,6-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide

C29H40N4O3 — CID 70822607

IUPAC(2S)-N-[2-[(3aR,6S,6aS)-6a-methyl-6-naphthalen-2-yloxy-2,3,3a,4,5,6-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)NC(C(=O)N1CC[C@H]2NC[C@H](Oc3ccc4ccccc4c3)[C@]21C)C1CCCCC1
InChIInChI=1S/C29H40N4O3/c1-19(30-3)27(34)32-26(21-10-5-4-6-11-21)28(35)33-16-15-24-29(33,2)25(18-31-24)36-23-14-13-20-9-7-8-12-22(20)17-23/h7-9,12-14,17,19,21,24-26,30-31H,4-6,10-11,15-16,18H2,1-3H3,(H,32,34)/t19-,24+,25-,26?,29-/m0/s1
InChIKeyCZZWBBVVZHOOSP-FYNOGKPVSA-N
MW492.66 g/mol
LogP3.22
Rot. Bonds7

About (2S)-N-[2-[(3aR,6S,6aS)-6a-methyl-6-naphthalen-2-yloxy-2,3,3a,4,5,6-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide

(2S)-N-[2-[(3aR,6S,6aS)-6a-methyl-6-naphthalen-2-yloxy-2,3,3a,4,5,6-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide (PubChem CID 70822607) has the molecular formula C29H40N4O3 and a molecular weight of 492.66 g/mol. Its IUPAC name is (2S)-N-[2-[(3aR,6S,6aS)-6a-methyl-6-naphthalen-2-yloxy-2,3,3a,4,5,6-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[2-[(3aR,6S,6aS)-6a-methyl-6-naphthalen-2-yloxy-2,3,3a,4,5,6-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
PubChem CID70822607
Molecular FormulaC29H40N4O3
Molecular Weight492.66 g/mol
Exact Mass492.31
IUPAC Name(2S)-N-[2-[(3aR,6S,6aS)-6a-methyl-6-naphthalen-2-yloxy-2,3,3a,4,5,6-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)NC(C(=O)N1CC[C@H]2NC[C@H](Oc3ccc4ccccc4c3)[C@]21C)C1CCCCC1
InChIInChI=1S/C29H40N4O3/c1-19(30-3)27(34)32-26(21-10-5-4-6-11-21)28(35)33-16-15-24-29(33,2)25(18-31-24)36-23-14-13-20-9-7-8-12-22(20)17-23/h7-9,12-14,17,19,21,24-26,30-31H,4-6,10-11,15-16,18H2,1-3H3,(H,32,34)/t19-,24+,25-,26?,29-/m0/s1
InChIKeyCZZWBBVVZHOOSP-FYNOGKPVSA-N
XLogP3.22
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.66
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-N-[2-[(3aR,6S,6aS)-6a-methyl-6-naphthalen-2-yloxy-2,3,3a,4,5,6-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide with MolForge

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Related Compounds

(2S)-N-[2-[(3aR,6S,6aS)-6a-methyl-6-naphthalen-1-yloxy-2,3,3a,4,5,6-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
CID 70822605
1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-N-phenyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrole-6-carboxamide
CID 75300934
N-[2-(3,3a,4,5-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
CID 67407234
N-[1-cyclohexyl-2-oxo-2-(6-phenylmethoxy-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)ethyl]-2-(methylamino)propanamide
CID 75288174
(2S)-N-[1-cyclopentyl-2-oxo-2-[(2S)-2-(3-phenoxyphenyl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide
CID 54670462
1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-6-(4-fluorophenoxy)-N-methyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxamide
CID 67606944
N-[1-cyclohexyl-2-[(2S)-2-[3-(N-methylanilino)phenyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
CID 174565743
(2S)-N-[(1S)-2-[(2S)-2-(3-benzoylphenyl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
CID 11684332
N-[(1S)-1-cyclohexyl-2-[(2S)-2-(2,3-dihydro-1H-inden-2-yloxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
CID 140529615
(1S)-2-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-1,3-dihydroisoindole-1-carboxylic acid
CID 90040801
(2S)-N-[(1S)-2-[(3aR,6S,6aR)-6-(1-benzyl-6-fluoroindol-3-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
CID 45138851
(2S)-N-[(1S)-1-cyclohexyl-2-[(2R)-2-methylpyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
CID 70943025

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-[(3aR,6S,6aS)-6a-methyl-6-naphthalen-2-yloxy-2,3,3a,4,5,6-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[2-[(3aR,6S,6aS)-6a-methyl-6-naphthalen-2-yloxy-2,3,3a,4,5,6-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide (CID 70822607) is (2S)-N-[2-[(3aR,6S,6aS)-6a-methyl-6-naphthalen-2-yloxy-2,3,3a,4,5,6-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-N-[2-[(3aR,6S,6aS)-6a-methyl-6-naphthalen-2-yloxy-2,3,3a,4,5,6-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[2-[(3aR,6S,6aS)-6a-methyl-6-naphthalen-2-yloxy-2,3,3a,4,5,6-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)NC(C(=O)N1CC[C@H]2NC[C@H](Oc3ccc4ccccc4c3)[C@]21C)C1CCCCC1.
What is the InChIKey of (2S)-N-[2-[(3aR,6S,6aS)-6a-methyl-6-naphthalen-2-yloxy-2,3,3a,4,5,6-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?
The InChIKey is CZZWBBVVZHOOSP-FYNOGKPVSA-N. The full InChI is InChI=1S/C29H40N4O3/c1-19(30-3)27(34)32-26(21-10-5-4-6-11-21)28(35)33-16-15-24-29(33,2)25(18-31-24)36-23-14-13-20-9-7-8-12-22(20)17-23/h7-9,12-14,17,19,21,24-26,30-31H,4-6,10-11,15-16,18H2,1-3H3,(H,32,34)/t19-,24+,25-,26?,29-/m0/s1.
What are the key properties of (2S)-N-[2-[(3aR,6S,6aS)-6a-methyl-6-naphthalen-2-yloxy-2,3,3a,4,5,6-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?
(2S)-N-[2-[(3aR,6S,6aS)-6a-methyl-6-naphthalen-2-yloxy-2,3,3a,4,5,6-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide has a molecular weight of 492.66 g/mol, XLogP of 3.22, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-[(3aR,6S,6aS)-6a-methyl-6-naphthalen-2-yloxy-2,3,3a,4,5,6-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide is sourced from PubChem (CID 70822607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).