(2S,3R)-2-amino-1-[(2R,3S)-2-[(6-fluoro-1H-indol-3-yl)methyl]-3-methylpyrrolidin-1-yl]-3-methoxybutan-1-one;tert-butyl N-[(2S,3R)-1-[(2R,3S)-2-[(6-fluoro-1H-indol-3-yl)methyl]-3-methylpyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate

C43H60F2N6O6 — CID 157423373

IUPAC(2S,3R)-2-amino-1-[(2R,3S)-2-[(6-fluoro-1H-indol-3-yl)methyl]-3-methylpyrrolidin-1-yl]-3-methoxybutan-1-one;tert-butyl N-[(2S,3R)-1-[(2R,3S)-2-[(6-fluoro-1H-indol-3-yl)methyl]-3-methylpyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate
SMILESCO[C@H](C)[C@H](N)C(=O)N1CC[C@H](C)[C@H]1Cc1c[nH]c2cc(F)ccc12.CO[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC[C@H](C)[C@H]1Cc1c[nH]c2cc(F)ccc12
InChIInChI=1S/C24H34FN3O4.C19H26FN3O2/c1-14-9-10-28(20(14)11-16-13-26-19-12-17(25)7-8-18(16)19)22(29)21(15(2)31-6)27-23(30)32-24(3,4)5;1-11-6-7-23(19(24)18(21)12(2)25-3)17(11)8-13-10-22-16-9-14(20)4-5-15(13)16/h7-8,12-15,20-21,26H,9-11H2,1-6H3,(H,27,30);4-5,9-12,17-18,22H,6-8,21H2,1-3H3/t14-,15+,20+,21-;11-,12+,17+,18-/m00/s1
InChIKeyBPRCXJBSSOZKCT-BLLWQSJISA-N
MW794.99 g/mol
LogP6.46
Rot. Bonds11

About (2S,3R)-2-amino-1-[(2R,3S)-2-[(6-fluoro-1H-indol-3-yl)methyl]-3-methylpyrrolidin-1-yl]-3-methoxybutan-1-one;tert-butyl N-[(2S,3R)-1-[(2R,3S)-2-[(6-fluoro-1H-indol-3-yl)methyl]-3-methylpyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate

(2S,3R)-2-amino-1-[(2R,3S)-2-[(6-fluoro-1H-indol-3-yl)methyl]-3-methylpyrrolidin-1-yl]-3-methoxybutan-1-one;tert-butyl N-[(2S,3R)-1-[(2R,3S)-2-[(6-fluoro-1H-indol-3-yl)methyl]-3-methylpyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate (PubChem CID 157423373) has the molecular formula C43H60F2N6O6 and a molecular weight of 794.99 g/mol. Its IUPAC name is (2S,3R)-2-amino-1-[(2R,3S)-2-[(6-fluoro-1H-indol-3-yl)methyl]-3-methylpyrrolidin-1-yl]-3-methoxybutan-1-one;tert-butyl N-[(2S,3R)-1-[(2R,3S)-2-[(6-fluoro-1H-indol-3-yl)methyl]-3-methylpyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Name(2S,3R)-2-amino-1-[(2R,3S)-2-[(6-fluoro-1H-indol-3-yl)methyl]-3-methylpyrrolidin-1-yl]-3-methoxybutan-1-one;tert-butyl N-[(2S,3R)-1-[(2R,3S)-2-[(6-fluoro-1H-indol-3-yl)methyl]-3-methylpyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate
PubChem CID157423373
Molecular FormulaC43H60F2N6O6
Molecular Weight794.99 g/mol
Exact Mass794.45
IUPAC Name(2S,3R)-2-amino-1-[(2R,3S)-2-[(6-fluoro-1H-indol-3-yl)methyl]-3-methylpyrrolidin-1-yl]-3-methoxybutan-1-one;tert-butyl N-[(2S,3R)-1-[(2R,3S)-2-[(6-fluoro-1H-indol-3-yl)methyl]-3-methylpyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate
SMILESCO[C@H](C)[C@H](N)C(=O)N1CC[C@H](C)[C@H]1Cc1c[nH]c2cc(F)ccc12.CO[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC[C@H](C)[C@H]1Cc1c[nH]c2cc(F)ccc12
InChIInChI=1S/C24H34FN3O4.C19H26FN3O2/c1-14-9-10-28(20(14)11-16-13-26-19-12-17(25)7-8-18(16)19)22(29)21(15(2)31-6)27-23(30)32-24(3,4)5;1-11-6-7-23(19(24)18(21)12(2)25-3)17(11)8-13-10-22-16-9-14(20)4-5-15(13)16/h7-8,12-15,20-21,26H,9-11H2,1-6H3,(H,27,30);4-5,9-12,17-18,22H,6-8,21H2,1-3H3/t14-,15+,20+,21-;11-,12+,17+,18-/m00/s1
InChIKeyBPRCXJBSSOZKCT-BLLWQSJISA-N
XLogP6.46
TPSA155.01 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.99
LogP ≤ 56.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2S,3R)-2-amino-1-[(2R,3S)-2-[(6-fluoro-1H-indol-3-yl)methyl]-3-methylpyrrolidin-1-yl]-3-methoxybutan-1-one;tert-butyl N-[(2S,3R)-1-[(2R,3S)-2-[(6-fluoro-1H-indol-3-yl)methyl]-3-methylpyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[1-[(3S)-2-[(6-fluoro-1H-indol-3-yl)methyl]-3-methylpyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;ethane
CID 143838637
2-amino-1-[2-[(6-fluoro-1H-indol-3-yl)methyl]pyrrolidin-1-yl]-3-methoxybutan-1-one;ethane
CID 143838727
tert-butyl N-[1-[2-[(2-chloro-6-fluoro-1H-indol-3-yl)methyl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate
CID 143838688
tert-butyl (3S,4R)-3-[(2R,3S)-2-[[2-[3-[[(2R,3S)-3-acetyloxy-1-[(2S,3R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-inden-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-3-methylpyrrolidine-1-carbonyl]-4-methoxypentanoate
CID 58545140
[(3S,5R)-1-[(2S,3R)-2-amino-3-methoxybutanoyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrrolidin-3-yl] acetate;[(3S,5R)-1-[(2S,3R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrrolidin-3-yl] acetate
CID 158782812
tert-butyl N-[1-[2-[[6-fluoro-2-[6-fluoro-3-[[1-(2-formamido-3-methoxybutanoyl)pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;2-methoxy-2-methylpropane
CID 143618726
2-amino-1-[(2R,3S)-2-[(2-chloro-6-fluoro-1H-indol-3-yl)methyl]-3-hydroxypyrrolidin-1-yl]-3-methoxybutan-1-one
CID 163851066
3-(6-fluoro-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 23340088
tert-butyl N-[(1S)-2-[(3aR,6R,6aS)-6-(6-fluoro-1H-indol-3-yl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate
CID 58446149
[(2R,3S)-2-[[5-fluoro-2-[6-fluoro-3-[[(2R,3S)-1-[(2S,5S)-2-[(1R)-1-methoxyethyl]-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxohexanoyl]-3-methylpyrrolidin-2-yl]methyl]-1H-indol-2-yl]-3H-inden-1-yl]methyl]-1-[(2S,3R)-3-methoxy-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-3-yl] acetate
CID 58545149
bromomethane;tert-butyl N-[1-cyclohexyl-2-[(6S)-6-(6-fluoro-1H-indol-3-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-2-oxoethyl]carbamate;ethane
CID 143960851
tert-butyl N-[1-[(3aR,6aR)-6-(6-fluoro-1H-indol-3-yl)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-oxobutan-2-yl]carbamate
CID 143960701

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-amino-1-[(2R,3S)-2-[(6-fluoro-1H-indol-3-yl)methyl]-3-methylpyrrolidin-1-yl]-3-methoxybutan-1-one;tert-butyl N-[(2S,3R)-1-[(2R,3S)-2-[(6-fluoro-1H-indol-3-yl)methyl]-3-methylpyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate?
The IUPAC name of (2S,3R)-2-amino-1-[(2R,3S)-2-[(6-fluoro-1H-indol-3-yl)methyl]-3-methylpyrrolidin-1-yl]-3-methoxybutan-1-one;tert-butyl N-[(2S,3R)-1-[(2R,3S)-2-[(6-fluoro-1H-indol-3-yl)methyl]-3-methylpyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate (CID 157423373) is (2S,3R)-2-amino-1-[(2R,3S)-2-[(6-fluoro-1H-indol-3-yl)methyl]-3-methylpyrrolidin-1-yl]-3-methoxybutan-1-one;tert-butyl N-[(2S,3R)-1-[(2R,3S)-2-[(6-fluoro-1H-indol-3-yl)methyl]-3-methylpyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for (2S,3R)-2-amino-1-[(2R,3S)-2-[(6-fluoro-1H-indol-3-yl)methyl]-3-methylpyrrolidin-1-yl]-3-methoxybutan-1-one;tert-butyl N-[(2S,3R)-1-[(2R,3S)-2-[(6-fluoro-1H-indol-3-yl)methyl]-3-methylpyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate?
The canonical SMILES for (2S,3R)-2-amino-1-[(2R,3S)-2-[(6-fluoro-1H-indol-3-yl)methyl]-3-methylpyrrolidin-1-yl]-3-methoxybutan-1-one;tert-butyl N-[(2S,3R)-1-[(2R,3S)-2-[(6-fluoro-1H-indol-3-yl)methyl]-3-methylpyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate is CO[C@H](C)[C@H](N)C(=O)N1CC[C@H](C)[C@H]1Cc1c[nH]c2cc(F)ccc12.CO[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC[C@H](C)[C@H]1Cc1c[nH]c2cc(F)ccc12.
What is the InChIKey of (2S,3R)-2-amino-1-[(2R,3S)-2-[(6-fluoro-1H-indol-3-yl)methyl]-3-methylpyrrolidin-1-yl]-3-methoxybutan-1-one;tert-butyl N-[(2S,3R)-1-[(2R,3S)-2-[(6-fluoro-1H-indol-3-yl)methyl]-3-methylpyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate?
The InChIKey is BPRCXJBSSOZKCT-BLLWQSJISA-N. The full InChI is InChI=1S/C24H34FN3O4.C19H26FN3O2/c1-14-9-10-28(20(14)11-16-13-26-19-12-17(25)7-8-18(16)19)22(29)21(15(2)31-6)27-23(30)32-24(3,4)5;1-11-6-7-23(19(24)18(21)12(2)25-3)17(11)8-13-10-22-16-9-14(20)4-5-15(13)16/h7-8,12-15,20-21,26H,9-11H2,1-6H3,(H,27,30);4-5,9-12,17-18,22H,6-8,21H2,1-3H3/t14-,15+,20+,21-;11-,12+,17+,18-/m00/s1.
What are the key properties of (2S,3R)-2-amino-1-[(2R,3S)-2-[(6-fluoro-1H-indol-3-yl)methyl]-3-methylpyrrolidin-1-yl]-3-methoxybutan-1-one;tert-butyl N-[(2S,3R)-1-[(2R,3S)-2-[(6-fluoro-1H-indol-3-yl)methyl]-3-methylpyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate?
(2S,3R)-2-amino-1-[(2R,3S)-2-[(6-fluoro-1H-indol-3-yl)methyl]-3-methylpyrrolidin-1-yl]-3-methoxybutan-1-one;tert-butyl N-[(2S,3R)-1-[(2R,3S)-2-[(6-fluoro-1H-indol-3-yl)methyl]-3-methylpyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate has a molecular weight of 794.99 g/mol, XLogP of 6.46, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-amino-1-[(2R,3S)-2-[(6-fluoro-1H-indol-3-yl)methyl]-3-methylpyrrolidin-1-yl]-3-methoxybutan-1-one;tert-butyl N-[(2S,3R)-1-[(2R,3S)-2-[(6-fluoro-1H-indol-3-yl)methyl]-3-methylpyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 157423373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).