benzyl 4-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-6a-(6-fluoro-1H-indol-3-yl)-6-hydroxy-3,3a,5,6-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate

C34H42FN5O5 — CID 67410861

IUPACbenzyl 4-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-6a-(6-fluoro-1H-indol-3-yl)-6-hydroxy-3,3a,5,6-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate
SMILESCNC(C)C(=O)NC(C(=O)N1CC(O)C2(c3c[nH]c4cc(F)ccc34)C1CCN2C(=O)OCc1ccccc1)C1CCCCC1
InChIInChI=1S/C34H42FN5O5/c1-21(36-2)31(42)38-30(23-11-7-4-8-12-23)32(43)39-19-29(41)34(26-18-37-27-17-24(35)13-14-25(26)27)28(39)15-16-40(34)33(44)45-20-22-9-5-3-6-10-22/h3,5-6,9-10,13-14,17-18,21,23,28-30,36-37,41H,4,7-8,11-12,15-16,19-20H2,1-2H3,(H,38,42)
InChIKeyYRESRYDXWKJNMY-UHFFFAOYSA-N
MW619.74 g/mol
LogP3.79
Rot. Bonds8

About benzyl 4-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-6a-(6-fluoro-1H-indol-3-yl)-6-hydroxy-3,3a,5,6-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate

benzyl 4-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-6a-(6-fluoro-1H-indol-3-yl)-6-hydroxy-3,3a,5,6-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate (PubChem CID 67410861) has the molecular formula C34H42FN5O5 and a molecular weight of 619.74 g/mol. Its IUPAC name is benzyl 4-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-6a-(6-fluoro-1H-indol-3-yl)-6-hydroxy-3,3a,5,6-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-6a-(6-fluoro-1H-indol-3-yl)-6-hydroxy-3,3a,5,6-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate
PubChem CID67410861
Molecular FormulaC34H42FN5O5
Molecular Weight619.74 g/mol
Exact Mass619.32
IUPAC Namebenzyl 4-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-6a-(6-fluoro-1H-indol-3-yl)-6-hydroxy-3,3a,5,6-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate
SMILESCNC(C)C(=O)NC(C(=O)N1CC(O)C2(c3c[nH]c4cc(F)ccc34)C1CCN2C(=O)OCc1ccccc1)C1CCCCC1
InChIInChI=1S/C34H42FN5O5/c1-21(36-2)31(42)38-30(23-11-7-4-8-12-23)32(43)39-19-29(41)34(26-18-37-27-17-24(35)13-14-25(26)27)28(39)15-16-40(34)33(44)45-20-22-9-5-3-6-10-22/h3,5-6,9-10,13-14,17-18,21,23,28-30,36-37,41H,4,7-8,11-12,15-16,19-20H2,1-2H3,(H,38,42)
InChIKeyYRESRYDXWKJNMY-UHFFFAOYSA-N
XLogP3.79
TPSA127.00 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.74
LogP ≤ 53.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze benzyl 4-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-6a-(6-fluoro-1H-indol-3-yl)-6-hydroxy-3,3a,5,6-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate with MolForge

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Related Compounds

benzyl (3S)-4-[2-cyclohexyl-2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoylamino]acetyl]-3-(6-fluoro-1H-indol-3-yl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate
CID 123187485
(2S)-N-[(1S)-2-[(3aR,6S,6aR)-6-(6-fluoro-1H-indol-3-yl)-4-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
CID 45137640
ethyl 2-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-6-(6-fluoro-1H-indol-3-yl)-2,5,6,6a-tetrahydropyrrolo[3,2-b]pyrrol-4-yl]acetate
CID 67407566
(2S)-N-[(1S)-2-[(3aR,6S,6aR)-6-(6-fluoro-1H-indol-3-yl)-4-(2,2,2-trifluoroacetyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
CID 45137796
(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-[2-[(3aR,6S,6aR)-1-[2-cyclohexylidene-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-6-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
CID 143960887
(2R)-N-[(1S)-2-[(3aR,6R,6aR)-6-(6-fluoro-1H-indol-3-yl)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-methylbutanamide
CID 58446132
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
(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-[(1S)-2-[(5S,8aR)-5-benzyl-7-[2-(4-fluorophenyl)ethyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide;hydrochloride
CID 67347876
(2S)-N-[(1S)-2-[(2S,4S)-2-[(3-acetyl-5-fluoroindol-1-yl)methyl]-4-phenoxypyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
CID 166868088
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

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-6a-(6-fluoro-1H-indol-3-yl)-6-hydroxy-3,3a,5,6-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate?
The IUPAC name of benzyl 4-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-6a-(6-fluoro-1H-indol-3-yl)-6-hydroxy-3,3a,5,6-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate (CID 67410861) is benzyl 4-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-6a-(6-fluoro-1H-indol-3-yl)-6-hydroxy-3,3a,5,6-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate.
What is the SMILES notation for benzyl 4-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-6a-(6-fluoro-1H-indol-3-yl)-6-hydroxy-3,3a,5,6-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate?
The canonical SMILES for benzyl 4-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-6a-(6-fluoro-1H-indol-3-yl)-6-hydroxy-3,3a,5,6-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate is CNC(C)C(=O)NC(C(=O)N1CC(O)C2(c3c[nH]c4cc(F)ccc34)C1CCN2C(=O)OCc1ccccc1)C1CCCCC1.
What is the InChIKey of benzyl 4-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-6a-(6-fluoro-1H-indol-3-yl)-6-hydroxy-3,3a,5,6-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate?
The InChIKey is YRESRYDXWKJNMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42FN5O5/c1-21(36-2)31(42)38-30(23-11-7-4-8-12-23)32(43)39-19-29(41)34(26-18-37-27-17-24(35)13-14-25(26)27)28(39)15-16-40(34)33(44)45-20-22-9-5-3-6-10-22/h3,5-6,9-10,13-14,17-18,21,23,28-30,36-37,41H,4,7-8,11-12,15-16,19-20H2,1-2H3,(H,38,42).
What are the key properties of benzyl 4-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-6a-(6-fluoro-1H-indol-3-yl)-6-hydroxy-3,3a,5,6-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate?
benzyl 4-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-6a-(6-fluoro-1H-indol-3-yl)-6-hydroxy-3,3a,5,6-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate has a molecular weight of 619.74 g/mol, XLogP of 3.79, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-6a-(6-fluoro-1H-indol-3-yl)-6-hydroxy-3,3a,5,6-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate is sourced from PubChem (CID 67410861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).