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

C31H41FN6O2S — CID 45137200

IUPAC(2S)-N-[(1S)-2-[(3aR,6S,6aR)-6-(6-fluoro-1H-indol-3-yl)-4-[(5-methyl-1,3-thiazol-2-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@@H]2[C@H]1[C@@H](c1c[nH]c3cc(F)ccc13)CN2Cc1ncc(C)s1)C1CCCCC1
InChIInChI=1S/C31H41FN6O2S/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/h9-10,13-15,19-20,24,26,28-29,33-34H,4-8,11-12,16-17H2,1-3H3,(H,36,39)/t19-,24+,26+,28-,29+/m0/s1
InChIKeyOIGOMRZKAWMDEY-UQCFCHBKSA-N
MW580.77 g/mol
LogP4.31
Rot. Bonds8

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

(2S)-N-[(1S)-2-[(3aR,6S,6aR)-6-(6-fluoro-1H-indol-3-yl)-4-[(5-methyl-1,3-thiazol-2-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide (PubChem CID 45137200) has the molecular formula C31H41FN6O2S and a molecular weight of 580.77 g/mol. Its IUPAC name is (2S)-N-[(1S)-2-[(3aR,6S,6aR)-6-(6-fluoro-1H-indol-3-yl)-4-[(5-methyl-1,3-thiazol-2-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-2-[(3aR,6S,6aR)-6-(6-fluoro-1H-indol-3-yl)-4-[(5-methyl-1,3-thiazol-2-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
PubChem CID45137200
Molecular FormulaC31H41FN6O2S
Molecular Weight580.77 g/mol
Exact Mass580.30
IUPAC Name(2S)-N-[(1S)-2-[(3aR,6S,6aR)-6-(6-fluoro-1H-indol-3-yl)-4-[(5-methyl-1,3-thiazol-2-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@@H]2[C@H]1[C@@H](c1c[nH]c3cc(F)ccc13)CN2Cc1ncc(C)s1)C1CCCCC1
InChIInChI=1S/C31H41FN6O2S/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/h9-10,13-15,19-20,24,26,28-29,33-34H,4-8,11-12,16-17H2,1-3H3,(H,36,39)/t19-,24+,26+,28-,29+/m0/s1
InChIKeyOIGOMRZKAWMDEY-UQCFCHBKSA-N
XLogP4.31
TPSA93.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.77
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-N-[(1S)-2-[(3aR,6S,6aR)-6-(6-fluoro-1H-indol-3-yl)-4-[(5-methyl-1,3-thiazol-2-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-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
Ac-Trp-Gln-Leu-Arg-thiazol-2-yl
CID 118721644
(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-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
H-Leu-Trp-Trp-Arg-benzothiazol-2-yl
CID 118720349
cyclo[N(PrPh)Gly-Trp-D-Phe-Trp-Tza-D-Pro]
CID 137640610
[5-[(2-hydroxyethylamino)methyl]-1,3-thiazol-2-yl]-[4-(1H-indol-4-yl)-2,3-dihydroindol-1-yl]methanone
CID 164626202

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-2-[(3aR,6S,6aR)-6-(6-fluoro-1H-indol-3-yl)-4-[(5-methyl-1,3-thiazol-2-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[(1S)-2-[(3aR,6S,6aR)-6-(6-fluoro-1H-indol-3-yl)-4-[(5-methyl-1,3-thiazol-2-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide (CID 45137200) is (2S)-N-[(1S)-2-[(3aR,6S,6aR)-6-(6-fluoro-1H-indol-3-yl)-4-[(5-methyl-1,3-thiazol-2-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-N-[(1S)-2-[(3aR,6S,6aR)-6-(6-fluoro-1H-indol-3-yl)-4-[(5-methyl-1,3-thiazol-2-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[(1S)-2-[(3aR,6S,6aR)-6-(6-fluoro-1H-indol-3-yl)-4-[(5-methyl-1,3-thiazol-2-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@@H]2[C@H]1[C@@H](c1c[nH]c3cc(F)ccc13)CN2Cc1ncc(C)s1)C1CCCCC1.
What is the InChIKey of (2S)-N-[(1S)-2-[(3aR,6S,6aR)-6-(6-fluoro-1H-indol-3-yl)-4-[(5-methyl-1,3-thiazol-2-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?
The InChIKey is OIGOMRZKAWMDEY-UQCFCHBKSA-N. The full InChI is InChI=1S/C31H41FN6O2S/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/h9-10,13-15,19-20,24,26,28-29,33-34H,4-8,11-12,16-17H2,1-3H3,(H,36,39)/t19-,24+,26+,28-,29+/m0/s1.
What are the key properties of (2S)-N-[(1S)-2-[(3aR,6S,6aR)-6-(6-fluoro-1H-indol-3-yl)-4-[(5-methyl-1,3-thiazol-2-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?
(2S)-N-[(1S)-2-[(3aR,6S,6aR)-6-(6-fluoro-1H-indol-3-yl)-4-[(5-methyl-1,3-thiazol-2-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide has a molecular weight of 580.77 g/mol, XLogP of 4.31, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-2-[(3aR,6S,6aR)-6-(6-fluoro-1H-indol-3-yl)-4-[(5-methyl-1,3-thiazol-2-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide is sourced from PubChem (CID 45137200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).