methyl N-[(2S)-1-[(3R)-2-[[(1S)-1-cyano-2-(1H-indol-3-yl)ethyl]carbamoyl]-3-methyl-4-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C28H39N5O4 — CID 170631730

IUPACmethyl N-[(2S)-1-[(3R)-2-[[(1S)-1-cyano-2-(1H-indol-3-yl)ethyl]carbamoyl]-3-methyl-4-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CC(C(C)C)[C@@H](C)C1C(=O)N[C@H](C#N)Cc1c[nH]c2ccccc12)C(C)(C)C
InChIInChI=1S/C28H39N5O4/c1-16(2)21-15-33(26(35)24(28(4,5)6)32-27(36)37-7)23(17(21)3)25(34)31-19(13-29)12-18-14-30-22-11-9-8-10-20(18)22/h8-11,14,16-17,19,21,23-24,30H,12,15H2,1-7H3,(H,31,34)(H,32,36)/t17-,19+,21?,23?,24-/m1/s1
InChIKeyLXCAFIYGULKVFK-DSZJYVANSA-N
MW509.65 g/mol
LogP3.61
Rot. Bonds7

About methyl N-[(2S)-1-[(3R)-2-[[(1S)-1-cyano-2-(1H-indol-3-yl)ethyl]carbamoyl]-3-methyl-4-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(3R)-2-[[(1S)-1-cyano-2-(1H-indol-3-yl)ethyl]carbamoyl]-3-methyl-4-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 170631730) has the molecular formula C28H39N5O4 and a molecular weight of 509.65 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(3R)-2-[[(1S)-1-cyano-2-(1H-indol-3-yl)ethyl]carbamoyl]-3-methyl-4-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(3R)-2-[[(1S)-1-cyano-2-(1H-indol-3-yl)ethyl]carbamoyl]-3-methyl-4-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
PubChem CID170631730
Molecular FormulaC28H39N5O4
Molecular Weight509.65 g/mol
Exact Mass509.30
IUPAC Namemethyl N-[(2S)-1-[(3R)-2-[[(1S)-1-cyano-2-(1H-indol-3-yl)ethyl]carbamoyl]-3-methyl-4-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CC(C(C)C)[C@@H](C)C1C(=O)N[C@H](C#N)Cc1c[nH]c2ccccc12)C(C)(C)C
InChIInChI=1S/C28H39N5O4/c1-16(2)21-15-33(26(35)24(28(4,5)6)32-27(36)37-7)23(17(21)3)25(34)31-19(13-29)12-18-14-30-22-11-9-8-10-20(18)22/h8-11,14,16-17,19,21,23-24,30H,12,15H2,1-7H3,(H,31,34)(H,32,36)/t17-,19+,21?,23?,24-/m1/s1
InChIKeyLXCAFIYGULKVFK-DSZJYVANSA-N
XLogP3.61
TPSA127.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.65
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze methyl N-[(2S)-1-[(3R)-2-[[(1S)-1-cyano-2-(1H-indol-3-yl)ethyl]carbamoyl]-3-methyl-4-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

(2S)-N-[1-cyano-2-(1H-indol-3-yl)ethyl]-3-(3,3-dimethylbutanoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;methane;2,2,2-trifluoroacetamide
CID 170631640
N-[1-cyano-2-(1H-indol-3-yl)ethyl]benzamide
CID 582713
methyl (2S)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propanoate
CID 7018187
methyl N-[1-(1H-indol-3-yl)-3-oxobutan-2-yl]carbamate
CID 76748095
N-[(2R)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide
CID 39878211
N-[(2R)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide
CID 39878210
methyl (3S)-2-[3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 174555677
methyl (2S)-2-[[(2S)-2,3-dimethylbutanoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 118314929
methyl (2R)-3-(1H-indol-3-yl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoate
CID 55938418
methyl (2S)-3-(1H-indol-3-yl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoate
CID 58307928
(2S)-2-amino-N-(3,3-dimethylbutan-2-yl)-3-(1H-indol-3-yl)propanamide
CID 103827503
methyl N-[(2S)-2-cyano-1-(1H-indol-3-yl)propan-2-yl]carbamate
CID 10988925

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(3R)-2-[[(1S)-1-cyano-2-(1H-indol-3-yl)ethyl]carbamoyl]-3-methyl-4-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[(3R)-2-[[(1S)-1-cyano-2-(1H-indol-3-yl)ethyl]carbamoyl]-3-methyl-4-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 170631730) is methyl N-[(2S)-1-[(3R)-2-[[(1S)-1-cyano-2-(1H-indol-3-yl)ethyl]carbamoyl]-3-methyl-4-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[(3R)-2-[[(1S)-1-cyano-2-(1H-indol-3-yl)ethyl]carbamoyl]-3-methyl-4-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[(3R)-2-[[(1S)-1-cyano-2-(1H-indol-3-yl)ethyl]carbamoyl]-3-methyl-4-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CC(C(C)C)[C@@H](C)C1C(=O)N[C@H](C#N)Cc1c[nH]c2ccccc12)C(C)(C)C.
What is the InChIKey of methyl N-[(2S)-1-[(3R)-2-[[(1S)-1-cyano-2-(1H-indol-3-yl)ethyl]carbamoyl]-3-methyl-4-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The InChIKey is LXCAFIYGULKVFK-DSZJYVANSA-N. The full InChI is InChI=1S/C28H39N5O4/c1-16(2)21-15-33(26(35)24(28(4,5)6)32-27(36)37-7)23(17(21)3)25(34)31-19(13-29)12-18-14-30-22-11-9-8-10-20(18)22/h8-11,14,16-17,19,21,23-24,30H,12,15H2,1-7H3,(H,31,34)(H,32,36)/t17-,19+,21?,23?,24-/m1/s1.
What are the key properties of methyl N-[(2S)-1-[(3R)-2-[[(1S)-1-cyano-2-(1H-indol-3-yl)ethyl]carbamoyl]-3-methyl-4-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(3R)-2-[[(1S)-1-cyano-2-(1H-indol-3-yl)ethyl]carbamoyl]-3-methyl-4-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 509.65 g/mol, XLogP of 3.61, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(3R)-2-[[(1S)-1-cyano-2-(1H-indol-3-yl)ethyl]carbamoyl]-3-methyl-4-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 170631730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).