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

C25H38N4O3 — CID 75288174

IUPACN-[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
SMILESCNC(C)C(=O)NC(C(=O)N1CCC2NCC(OCc3ccccc3)C21)C1CCCCC1
InChIInChI=1S/C25H38N4O3/c1-17(26-2)24(30)28-22(19-11-7-4-8-12-19)25(31)29-14-13-20-23(29)21(15-27-20)32-16-18-9-5-3-6-10-18/h3,5-6,9-10,17,19-23,26-27H,4,7-8,11-16H2,1-2H3,(H,28,30)
InChIKeyITLCSWKKYRTNLF-UHFFFAOYSA-N
MW442.60 g/mol
LogP1.82
Rot. Bonds8

About 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

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 (PubChem CID 75288174) has the molecular formula C25H38N4O3 and a molecular weight of 442.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID75288174
Molecular FormulaC25H38N4O3
Molecular Weight442.60 g/mol
Exact Mass442.29
IUPAC NameN-[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
SMILESCNC(C)C(=O)NC(C(=O)N1CCC2NCC(OCc3ccccc3)C21)C1CCCCC1
InChIInChI=1S/C25H38N4O3/c1-17(26-2)24(30)28-22(19-11-7-4-8-12-19)25(31)29-14-13-20-23(29)21(15-27-20)32-16-18-9-5-3-6-10-18/h3,5-6,9-10,17,19-23,26-27H,4,7-8,11-16H2,1-2H3,(H,28,30)
InChIKeyITLCSWKKYRTNLF-UHFFFAOYSA-N
XLogP1.82
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.60
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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
(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
(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
4-[4-[[(2R,3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-iodopropanoyl]amino]acetyl]-3-methoxypyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]-N-[[(2R,3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-3-methoxypyrrolidin-2-yl]methyl]-N-(2-phenylethyl)benzamide
CID 163863808
N-[(1S)-1-cyclohexyl-2-[(2S)-2-(2,3-dihydro-1H-inden-2-yloxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
CID 140529615
methyl 2-[[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-6-carbonyl]amino]-3-phenylpropanoate
CID 67280917
(2S)-N-[(1S)-1-cyclohexyl-2-[(2R)-2-methylpyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
CID 70943025
(1S)-2-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-1,3-dihydroisoindole-1-carboxylic acid
CID 90040801
2-N,6-N-bis[[(3R)-4-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]morpholin-3-yl]methyl]-2-N,6-N-bis(2-phenylethyl)naphthalene-2,6-dicarboxamide
CID 88927165
(2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[[(3S)-1-(2-phenylethyl)azepan-3-yl]amino]ethyl]-2-(methylamino)propanamide
CID 57401193
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-[2-[[(3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-3-hydroxypyrrolidin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[[2-[[(3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-3-hydroxypyrrolidin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]benzamide
CID 88926947

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNC(C)C(=O)NC(C(=O)N1CCC2NCC(OCc3ccccc3)C21)C1CCCCC1.
What is the InChIKey of 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?
The InChIKey is ITLCSWKKYRTNLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N4O3/c1-17(26-2)24(30)28-22(19-11-7-4-8-12-19)25(31)29-14-13-20-23(29)21(15-27-20)32-16-18-9-5-3-6-10-18/h3,5-6,9-10,17,19-23,26-27H,4,7-8,11-16H2,1-2H3,(H,28,30).
What are the key properties of 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?
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 has a molecular weight of 442.60 g/mol, XLogP of 1.82, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 75288174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).