N-[1-cyclohexyl-2-[6-(6-fluoro-1H-indol-3-yl)-4-[(5-methyl-1,3-thiazol-2-yl)methyl]-2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrol-1-yl]-2-oxoethyl]-2-(methylamino)propanamide

C31H39FN6O2S — CID 123438068

IUPACN-[1-cyclohexyl-2-[6-(6-fluoro-1H-indol-3-yl)-4-[(5-methyl-1,3-thiazol-2-yl)methyl]-2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrol-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
SMILESCNC(C)C(=O)NC(C(=O)N1CCC2C1C(c1c[nH]c3cc(F)ccc13)=CN2Cc1ncc(C)s1)C1CCCCC1
InChIInChI=1S/C31H39FN6O2S/c1-18-14-35-27(41-18)17-37-16-24(23-15-34-25-13-21(32)9-10-22(23)25)29-26(37)11-12-38(29)31(40)28(20-7-5-4-6-8-20)36-30(39)19(2)33-3/h9-10,13-16,19-20,26,28-29,33-34H,4-8,11-12,17H2,1-3H3,(H,36,39)
InChIKeyPRKPIGDBJLTUQG-UHFFFAOYSA-N
MW578.76 g/mol
LogP4.57
Rot. Bonds8

About N-[1-cyclohexyl-2-[6-(6-fluoro-1H-indol-3-yl)-4-[(5-methyl-1,3-thiazol-2-yl)methyl]-2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrol-1-yl]-2-oxoethyl]-2-(methylamino)propanamide

N-[1-cyclohexyl-2-[6-(6-fluoro-1H-indol-3-yl)-4-[(5-methyl-1,3-thiazol-2-yl)methyl]-2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrol-1-yl]-2-oxoethyl]-2-(methylamino)propanamide (PubChem CID 123438068) has the molecular formula C31H39FN6O2S and a molecular weight of 578.76 g/mol. Its IUPAC name is N-[1-cyclohexyl-2-[6-(6-fluoro-1H-indol-3-yl)-4-[(5-methyl-1,3-thiazol-2-yl)methyl]-2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrol-1-yl]-2-oxoethyl]-2-(methylamino)propanamide.

Molecular Properties

Compound NameN-[1-cyclohexyl-2-[6-(6-fluoro-1H-indol-3-yl)-4-[(5-methyl-1,3-thiazol-2-yl)methyl]-2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrol-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
PubChem CID123438068
Molecular FormulaC31H39FN6O2S
Molecular Weight578.76 g/mol
Exact Mass578.28
IUPAC NameN-[1-cyclohexyl-2-[6-(6-fluoro-1H-indol-3-yl)-4-[(5-methyl-1,3-thiazol-2-yl)methyl]-2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrol-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
SMILESCNC(C)C(=O)NC(C(=O)N1CCC2C1C(c1c[nH]c3cc(F)ccc13)=CN2Cc1ncc(C)s1)C1CCCCC1
InChIInChI=1S/C31H39FN6O2S/c1-18-14-35-27(41-18)17-37-16-24(23-15-34-25-13-21(32)9-10-22(23)25)29-26(37)11-12-38(29)31(40)28(20-7-5-4-6-8-20)36-30(39)19(2)33-3/h9-10,13-16,19-20,26,28-29,33-34H,4-8,11-12,17H2,1-3H3,(H,36,39)
InChIKeyPRKPIGDBJLTUQG-UHFFFAOYSA-N
XLogP4.57
TPSA93.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.76
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[1-cyclohexyl-2-[6-(6-fluoro-1H-indol-3-yl)-4-[(5-methyl-1,3-thiazol-2-yl)methyl]-2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrol-1-yl]-2-oxoethyl]-2-(methylamino)propanamide with MolForge

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Related Compounds

(2S)-2-[(2S)-5-carbamimidamido-2-{[(2S)-1-[(2S)-5-carbamimidamido-2-[(2S)-3-(4-fluorophenyl)-2-[(2S)-3-(1H-indol-3-yl)-2-[2-(thiophen-2-yl)acetamido]propanamido]propanamido]pentanoyl]pyrrolidin-2-yl]formamido}pentanamido]butanediamide
CID 117072558
1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-thiazol-2-yl-1H-indol-3-yl)ethane-1,2-dione
CID 507810
Ac-Trp-Gln-Leu-Arg-thiazol-2-yl
CID 118721644
acs.jmedchem.1c00409_ST.211
CID 72708469
(2R)-N'-hydroxy-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(1,3-thiazol-2-ylmethylamino)propan-2-yl]-2-(2-methylpropyl)butanediamide
CID 10648089
(6S,8aS)-2-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-N-[5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxamide
CID 44338513
(6S,8aS)-2-[(2R)-2-amino-3-(1H-indol-2-yl)propanoyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxamide
CID 44453680
Ac-Trp-Arg-Leu-Arg-thiazol-2-yl
CID 118721650
Ac-Trp-Lys-Leu-Arg-thiazol-2-yl
CID 118721653
Ac-Pro-D-Phe(4-F)-Nle-Trp-NH2
CID 145987870
Ac-Phe-[Orn-Pro-cha-Trp-Thi]
CID 25109748
(S)-N-(1,8-dioxo-1-(2-(2-phenyl-1H-indol-3-yl)ethylamino)nonan-2-yl)thiazole-5-carboxamide
CID 44418042

Frequently Asked Questions

What is the IUPAC name of N-[1-cyclohexyl-2-[6-(6-fluoro-1H-indol-3-yl)-4-[(5-methyl-1,3-thiazol-2-yl)methyl]-2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrol-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?
The IUPAC name of N-[1-cyclohexyl-2-[6-(6-fluoro-1H-indol-3-yl)-4-[(5-methyl-1,3-thiazol-2-yl)methyl]-2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrol-1-yl]-2-oxoethyl]-2-(methylamino)propanamide (CID 123438068) is N-[1-cyclohexyl-2-[6-(6-fluoro-1H-indol-3-yl)-4-[(5-methyl-1,3-thiazol-2-yl)methyl]-2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrol-1-yl]-2-oxoethyl]-2-(methylamino)propanamide.
What is the SMILES notation for N-[1-cyclohexyl-2-[6-(6-fluoro-1H-indol-3-yl)-4-[(5-methyl-1,3-thiazol-2-yl)methyl]-2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrol-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?
The canonical SMILES for N-[1-cyclohexyl-2-[6-(6-fluoro-1H-indol-3-yl)-4-[(5-methyl-1,3-thiazol-2-yl)methyl]-2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrol-1-yl]-2-oxoethyl]-2-(methylamino)propanamide is CNC(C)C(=O)NC(C(=O)N1CCC2C1C(c1c[nH]c3cc(F)ccc13)=CN2Cc1ncc(C)s1)C1CCCCC1.
What is the InChIKey of N-[1-cyclohexyl-2-[6-(6-fluoro-1H-indol-3-yl)-4-[(5-methyl-1,3-thiazol-2-yl)methyl]-2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrol-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?
The InChIKey is PRKPIGDBJLTUQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39FN6O2S/c1-18-14-35-27(41-18)17-37-16-24(23-15-34-25-13-21(32)9-10-22(23)25)29-26(37)11-12-38(29)31(40)28(20-7-5-4-6-8-20)36-30(39)19(2)33-3/h9-10,13-16,19-20,26,28-29,33-34H,4-8,11-12,17H2,1-3H3,(H,36,39).
What are the key properties of N-[1-cyclohexyl-2-[6-(6-fluoro-1H-indol-3-yl)-4-[(5-methyl-1,3-thiazol-2-yl)methyl]-2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrol-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?
N-[1-cyclohexyl-2-[6-(6-fluoro-1H-indol-3-yl)-4-[(5-methyl-1,3-thiazol-2-yl)methyl]-2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrol-1-yl]-2-oxoethyl]-2-(methylamino)propanamide has a molecular weight of 578.76 g/mol, XLogP of 4.57, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-cyclohexyl-2-[6-(6-fluoro-1H-indol-3-yl)-4-[(5-methyl-1,3-thiazol-2-yl)methyl]-2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrol-1-yl]-2-oxoethyl]-2-(methylamino)propanamide is sourced from PubChem (CID 123438068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).