[2-oxo-2-(pentan-3-ylamino)ethyl] (2S)-3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate

C23H27N3O4S — CID 42552078

IUPAC[2-oxo-2-(pentan-3-ylamino)ethyl] (2S)-3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate
SMILESCCC(CC)NC(=O)COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1cccs1
InChIInChI=1S/C23H27N3O4S/c1-3-16(4-2)25-21(27)14-30-23(29)19(26-22(28)20-10-7-11-31-20)12-15-13-24-18-9-6-5-8-17(15)18/h5-11,13,16,19,24H,3-4,12,14H2,1-2H3,(H,25,27)(H,26,28)/t19-/m0/s1
InChIKeyLCXSHODUAZNDFD-IBGZPJMESA-N
MW441.55 g/mol
LogP3.42
Rot. Bonds10

About [2-oxo-2-(pentan-3-ylamino)ethyl] (2S)-3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate

[2-oxo-2-(pentan-3-ylamino)ethyl] (2S)-3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate (PubChem CID 42552078) has the molecular formula C23H27N3O4S and a molecular weight of 441.55 g/mol. Its IUPAC name is [2-oxo-2-(pentan-3-ylamino)ethyl] (2S)-3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate.

Molecular Properties

Compound Name[2-oxo-2-(pentan-3-ylamino)ethyl] (2S)-3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate
PubChem CID42552078
Molecular FormulaC23H27N3O4S
Molecular Weight441.55 g/mol
Exact Mass441.17
IUPAC Name[2-oxo-2-(pentan-3-ylamino)ethyl] (2S)-3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate
SMILESCCC(CC)NC(=O)COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1cccs1
InChIInChI=1S/C23H27N3O4S/c1-3-16(4-2)25-21(27)14-30-23(29)19(26-22(28)20-10-7-11-31-20)12-15-13-24-18-9-6-5-8-17(15)18/h5-11,13,16,19,24H,3-4,12,14H2,1-2H3,(H,25,27)(H,26,28)/t19-/m0/s1
InChIKeyLCXSHODUAZNDFD-IBGZPJMESA-N
XLogP3.42
TPSA100.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2R)-3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate
CID 6923544
[2-(2,5-difluoroanilino)-2-oxoethyl] (2R)-3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate
CID 2341715
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate
CID 42901430
[2-(4-nitroanilino)-2-oxoethyl] 3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate
CID 3624220
(2-chlorophenyl)methyl 3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate
CID 23738438
[2-(3-nitroanilino)-2-oxoethyl] 3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate
CID 4013956
(4-cyanophenyl)methyl (2S)-3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate
CID 2412048
N-[1-(cyanomethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 10338092
N-[3-(1H-indol-3-yl)-1-[[4-(methoxymethyl)phenyl]methylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 46424980
N-[(2S)-1-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 24550043
N-[1-[[2-(2-ethylanilino)-2-oxoethyl]-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 46563864
N-[(2S)-1-[2-(4-ethoxybenzoyl)hydrazinyl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 55937049

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(pentan-3-ylamino)ethyl] (2S)-3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate?
The IUPAC name of [2-oxo-2-(pentan-3-ylamino)ethyl] (2S)-3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate (CID 42552078) is [2-oxo-2-(pentan-3-ylamino)ethyl] (2S)-3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate.
What is the SMILES notation for [2-oxo-2-(pentan-3-ylamino)ethyl] (2S)-3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate?
The canonical SMILES for [2-oxo-2-(pentan-3-ylamino)ethyl] (2S)-3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate is CCC(CC)NC(=O)COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1cccs1.
What is the InChIKey of [2-oxo-2-(pentan-3-ylamino)ethyl] (2S)-3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate?
The InChIKey is LCXSHODUAZNDFD-IBGZPJMESA-N. The full InChI is InChI=1S/C23H27N3O4S/c1-3-16(4-2)25-21(27)14-30-23(29)19(26-22(28)20-10-7-11-31-20)12-15-13-24-18-9-6-5-8-17(15)18/h5-11,13,16,19,24H,3-4,12,14H2,1-2H3,(H,25,27)(H,26,28)/t19-/m0/s1.
What are the key properties of [2-oxo-2-(pentan-3-ylamino)ethyl] (2S)-3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate?
[2-oxo-2-(pentan-3-ylamino)ethyl] (2S)-3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate has a molecular weight of 441.55 g/mol, XLogP of 3.42, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(pentan-3-ylamino)ethyl] (2S)-3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate is sourced from PubChem (CID 42552078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).