methyl (2S)-2-[[(2R)-2-(cyclopropylmethyl)-4-(4-methoxy-1H-indol-2-yl)-4-oxobutanoyl]amino]-2-methyl-3-(2-oxopyrrolidin-3-yl)propanoate

C26H33N3O6 — CID 163461418

IUPACmethyl (2S)-2-[[(2R)-2-(cyclopropylmethyl)-4-(4-methoxy-1H-indol-2-yl)-4-oxobutanoyl]amino]-2-methyl-3-(2-oxopyrrolidin-3-yl)propanoate
SMILESCOC(=O)[C@](C)(CC1CCNC1=O)NC(=O)[C@@H](CC(=O)c1cc2c(OC)cccc2[nH]1)CC1CC1
InChIInChI=1S/C26H33N3O6/c1-26(25(33)35-3,14-16-9-10-27-23(16)31)29-24(32)17(11-15-7-8-15)12-21(30)20-13-18-19(28-20)5-4-6-22(18)34-2/h4-6,13,15-17,28H,7-12,14H2,1-3H3,(H,27,31)(H,29,32)/t16?,17-,26+/m1/s1
InChIKeyBOTLEIQESIVHFP-UCKIFGRNSA-N
MW483.57 g/mol
LogP2.74
Rot. Bonds11

About methyl (2S)-2-[[(2R)-2-(cyclopropylmethyl)-4-(4-methoxy-1H-indol-2-yl)-4-oxobutanoyl]amino]-2-methyl-3-(2-oxopyrrolidin-3-yl)propanoate

methyl (2S)-2-[[(2R)-2-(cyclopropylmethyl)-4-(4-methoxy-1H-indol-2-yl)-4-oxobutanoyl]amino]-2-methyl-3-(2-oxopyrrolidin-3-yl)propanoate (PubChem CID 163461418) has the molecular formula C26H33N3O6 and a molecular weight of 483.57 g/mol. Its IUPAC name is methyl (2S)-2-[[(2R)-2-(cyclopropylmethyl)-4-(4-methoxy-1H-indol-2-yl)-4-oxobutanoyl]amino]-2-methyl-3-(2-oxopyrrolidin-3-yl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2R)-2-(cyclopropylmethyl)-4-(4-methoxy-1H-indol-2-yl)-4-oxobutanoyl]amino]-2-methyl-3-(2-oxopyrrolidin-3-yl)propanoate
PubChem CID163461418
Molecular FormulaC26H33N3O6
Molecular Weight483.57 g/mol
Exact Mass483.24
IUPAC Namemethyl (2S)-2-[[(2R)-2-(cyclopropylmethyl)-4-(4-methoxy-1H-indol-2-yl)-4-oxobutanoyl]amino]-2-methyl-3-(2-oxopyrrolidin-3-yl)propanoate
SMILESCOC(=O)[C@](C)(CC1CCNC1=O)NC(=O)[C@@H](CC(=O)c1cc2c(OC)cccc2[nH]1)CC1CC1
InChIInChI=1S/C26H33N3O6/c1-26(25(33)35-3,14-16-9-10-27-23(16)31)29-24(32)17(11-15-7-8-15)12-21(30)20-13-18-19(28-20)5-4-6-22(18)34-2/h4-6,13,15-17,28H,7-12,14H2,1-3H3,(H,27,31)(H,29,32)/t16?,17-,26+/m1/s1
InChIKeyBOTLEIQESIVHFP-UCKIFGRNSA-N
XLogP2.74
TPSA126.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl (2S)-2-[[(2R)-2-(cyclopropylmethyl)-4-(4-methoxy-1H-indol-2-yl)-4-oxobutanoyl]amino]-2-methyl-3-(2-oxopyrrolidin-3-yl)propanoate with MolForge

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Related Compounds

methyl 2-[[3-cyclopropyl-2-[(4-methoxy-1H-indole-2-carbonyl)amino]propanoyl]amino]-2-methyl-3-(2-oxopyrrolidin-3-yl)propanoate
CID 175458008
N-[(2S)-1-[[2-cyano-1-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 166749644
N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-2-(cyclopropylmethyl)-4-oxo-4-[4-(trifluoromethoxy)-1H-indol-2-yl]butanamide
CID 163616996
(2R)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methylpentanamide
CID 159527404
ditert-butyl [(3S)-3-[[(2R)-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] phosphate
CID 163898646
(2R)-2-[(3-chlorophenyl)methyl]-N-[(1S)-1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-4-(4-methoxy-1H-indol-2-yl)-4-oxobutanamide
CID 163897200
N'-[(2R)-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methylpentanoyl]-N-[[(3S)-2-oxopyrrolidin-3-yl]methyl]aziridine-2-carbohydrazide
CID 167611884
N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-2-(2,3-dihydro-1H-inden-2-yl)-4-(4-methoxy-1H-indol-2-yl)-4-oxobutanamide
CID 162015316
(2R)-N-[(2S)-4-chloro-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methylpentanamide;[(3S)-3-[[(2R)-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 3,3,3-trifluoro-2,2-dimethylpropanoate;3,3,3-trifluoro-2,2-dimethylpropanoic acid
CID 164969450
N-[1-cyano-2-(4-fluoro-2-oxo-1,3-dihydroinden-1-yl)ethyl]-2-(cyclopropylmethyl)-4-(4-methoxy-1H-indol-2-yl)-4-oxobutanamide
CID 163662866
benzyl [(3S)-3-[[(2R)-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] carbonate
CID 163701815
(2S)-2-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4,4-dimethylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoic acid
CID 166744822

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2R)-2-(cyclopropylmethyl)-4-(4-methoxy-1H-indol-2-yl)-4-oxobutanoyl]amino]-2-methyl-3-(2-oxopyrrolidin-3-yl)propanoate?
The IUPAC name of methyl (2S)-2-[[(2R)-2-(cyclopropylmethyl)-4-(4-methoxy-1H-indol-2-yl)-4-oxobutanoyl]amino]-2-methyl-3-(2-oxopyrrolidin-3-yl)propanoate (CID 163461418) is methyl (2S)-2-[[(2R)-2-(cyclopropylmethyl)-4-(4-methoxy-1H-indol-2-yl)-4-oxobutanoyl]amino]-2-methyl-3-(2-oxopyrrolidin-3-yl)propanoate.
What is the SMILES notation for methyl (2S)-2-[[(2R)-2-(cyclopropylmethyl)-4-(4-methoxy-1H-indol-2-yl)-4-oxobutanoyl]amino]-2-methyl-3-(2-oxopyrrolidin-3-yl)propanoate?
The canonical SMILES for methyl (2S)-2-[[(2R)-2-(cyclopropylmethyl)-4-(4-methoxy-1H-indol-2-yl)-4-oxobutanoyl]amino]-2-methyl-3-(2-oxopyrrolidin-3-yl)propanoate is COC(=O)[C@](C)(CC1CCNC1=O)NC(=O)[C@@H](CC(=O)c1cc2c(OC)cccc2[nH]1)CC1CC1.
What is the InChIKey of methyl (2S)-2-[[(2R)-2-(cyclopropylmethyl)-4-(4-methoxy-1H-indol-2-yl)-4-oxobutanoyl]amino]-2-methyl-3-(2-oxopyrrolidin-3-yl)propanoate?
The InChIKey is BOTLEIQESIVHFP-UCKIFGRNSA-N. The full InChI is InChI=1S/C26H33N3O6/c1-26(25(33)35-3,14-16-9-10-27-23(16)31)29-24(32)17(11-15-7-8-15)12-21(30)20-13-18-19(28-20)5-4-6-22(18)34-2/h4-6,13,15-17,28H,7-12,14H2,1-3H3,(H,27,31)(H,29,32)/t16?,17-,26+/m1/s1.
What are the key properties of methyl (2S)-2-[[(2R)-2-(cyclopropylmethyl)-4-(4-methoxy-1H-indol-2-yl)-4-oxobutanoyl]amino]-2-methyl-3-(2-oxopyrrolidin-3-yl)propanoate?
methyl (2S)-2-[[(2R)-2-(cyclopropylmethyl)-4-(4-methoxy-1H-indol-2-yl)-4-oxobutanoyl]amino]-2-methyl-3-(2-oxopyrrolidin-3-yl)propanoate has a molecular weight of 483.57 g/mol, XLogP of 2.74, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2R)-2-(cyclopropylmethyl)-4-(4-methoxy-1H-indol-2-yl)-4-oxobutanoyl]amino]-2-methyl-3-(2-oxopyrrolidin-3-yl)propanoate is sourced from PubChem (CID 163461418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).