ethyl (3R)-3-[[(2S)-3-(1-benzothiophen-3-yl)-1-(2,3-dihydro-1H-inden-2-ylamino)-1-oxopropan-2-yl]carbamoyl]heptanoate

C30H36N2O4S — CID 86614716

IUPACethyl (3R)-3-[[(2S)-3-(1-benzothiophen-3-yl)-1-(2,3-dihydro-1H-inden-2-ylamino)-1-oxopropan-2-yl]carbamoyl]heptanoate
SMILESCCCC[C@H](CC(=O)OCC)C(=O)N[C@@H](Cc1csc2ccccc12)C(=O)NC1Cc2ccccc2C1
InChIInChI=1S/C30H36N2O4S/c1-3-5-10-22(18-28(33)36-4-2)29(34)32-26(17-23-19-37-27-14-9-8-13-25(23)27)30(35)31-24-15-20-11-6-7-12-21(20)16-24/h6-9,11-14,19,22,24,26H,3-5,10,15-18H2,1-2H3,(H,31,35)(H,32,34)/t22-,26+/m1/s1
InChIKeyMCQWAHSBDSQMFQ-GJZUVCINSA-N
MW520.70 g/mol
LogP4.97
Rot. Bonds12

About ethyl (3R)-3-[[(2S)-3-(1-benzothiophen-3-yl)-1-(2,3-dihydro-1H-inden-2-ylamino)-1-oxopropan-2-yl]carbamoyl]heptanoate

ethyl (3R)-3-[[(2S)-3-(1-benzothiophen-3-yl)-1-(2,3-dihydro-1H-inden-2-ylamino)-1-oxopropan-2-yl]carbamoyl]heptanoate (PubChem CID 86614716) has the molecular formula C30H36N2O4S and a molecular weight of 520.70 g/mol. Its IUPAC name is ethyl (3R)-3-[[(2S)-3-(1-benzothiophen-3-yl)-1-(2,3-dihydro-1H-inden-2-ylamino)-1-oxopropan-2-yl]carbamoyl]heptanoate.

Molecular Properties

Compound Nameethyl (3R)-3-[[(2S)-3-(1-benzothiophen-3-yl)-1-(2,3-dihydro-1H-inden-2-ylamino)-1-oxopropan-2-yl]carbamoyl]heptanoate
PubChem CID86614716
Molecular FormulaC30H36N2O4S
Molecular Weight520.70 g/mol
Exact Mass520.24
IUPAC Nameethyl (3R)-3-[[(2S)-3-(1-benzothiophen-3-yl)-1-(2,3-dihydro-1H-inden-2-ylamino)-1-oxopropan-2-yl]carbamoyl]heptanoate
SMILESCCCC[C@H](CC(=O)OCC)C(=O)N[C@@H](Cc1csc2ccccc12)C(=O)NC1Cc2ccccc2C1
InChIInChI=1S/C30H36N2O4S/c1-3-5-10-22(18-28(33)36-4-2)29(34)32-26(17-23-19-37-27-14-9-8-13-25(23)27)30(35)31-24-15-20-11-6-7-12-21(20)16-24/h6-9,11-14,19,22,24,26H,3-5,10,15-18H2,1-2H3,(H,31,35)(H,32,34)/t22-,26+/m1/s1
InChIKeyMCQWAHSBDSQMFQ-GJZUVCINSA-N
XLogP4.97
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.70
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl (3R)-3-[[(2S)-3-(1-benzothiophen-3-yl)-1-(2,3-dihydro-1H-inden-2-ylamino)-1-oxopropan-2-yl]carbamoyl]heptanoate with MolForge

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Related Compounds

(2S)-2-amino-3-(1-benzothiophen-3-yl)-N-(2,3-dihydro-1H-inden-2-yl)propanamide;hydrochloride
CID 69484677
2-amino-N-(2,3-dihydro-1H-inden-2-yl)hexanamide
CID 107842684
(2S)-3-(1-benzothiophen-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2761477
ethyl 2-(2,3-dihydro-1H-inden-2-ylamino)oxyacetate
CID 171725944
2-amino-N-[(2R)-3-(1-benzothiophen-3-yl)-1-[(2-methylpropanoylamino)methylamino]-1-oxopropan-2-yl]-2-methylpropanamide
CID 89380990
methyl 2-[[3-(1-benzothiophen-3-yl)-1-(cyanomethylamino)-1-oxopropan-2-yl]amino]-2-oxoacetate
CID 87927140
(2S)-2-[[(2S)-2-[[(3S,4S)-3-[(2R,3S)-2-amino-3-methylpentanoyl]oxy-4-methyldodecanoyl]amino]-3-(1-benzothiophen-3-yl)propanoyl]amino]propanoic acid
CID 11433527
ethyl 4-(1-benzothiophen-3-ylmethylamino)butanoate
CID 64578346
methyl N-[3-(1-benzothiophen-3-yl)-1-(cyanomethylamino)-1-oxopropan-2-yl]carbamate
CID 87926746
ditert-butyl (2S)-2-[[(2S)-6-[[(2S)-2-amino-3-(1-benzothiophen-3-yl)propanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate
CID 155588282
1-(1-benzothiophen-3-yl)heptan-2-amine
CID 115823990
ethyl 3-(2,3-dihydro-1H-inden-2-ylamino)butanoate
CID 114009131

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-[[(2S)-3-(1-benzothiophen-3-yl)-1-(2,3-dihydro-1H-inden-2-ylamino)-1-oxopropan-2-yl]carbamoyl]heptanoate?
The IUPAC name of ethyl (3R)-3-[[(2S)-3-(1-benzothiophen-3-yl)-1-(2,3-dihydro-1H-inden-2-ylamino)-1-oxopropan-2-yl]carbamoyl]heptanoate (CID 86614716) is ethyl (3R)-3-[[(2S)-3-(1-benzothiophen-3-yl)-1-(2,3-dihydro-1H-inden-2-ylamino)-1-oxopropan-2-yl]carbamoyl]heptanoate.
What is the SMILES notation for ethyl (3R)-3-[[(2S)-3-(1-benzothiophen-3-yl)-1-(2,3-dihydro-1H-inden-2-ylamino)-1-oxopropan-2-yl]carbamoyl]heptanoate?
The canonical SMILES for ethyl (3R)-3-[[(2S)-3-(1-benzothiophen-3-yl)-1-(2,3-dihydro-1H-inden-2-ylamino)-1-oxopropan-2-yl]carbamoyl]heptanoate is CCCC[C@H](CC(=O)OCC)C(=O)N[C@@H](Cc1csc2ccccc12)C(=O)NC1Cc2ccccc2C1.
What is the InChIKey of ethyl (3R)-3-[[(2S)-3-(1-benzothiophen-3-yl)-1-(2,3-dihydro-1H-inden-2-ylamino)-1-oxopropan-2-yl]carbamoyl]heptanoate?
The InChIKey is MCQWAHSBDSQMFQ-GJZUVCINSA-N. The full InChI is InChI=1S/C30H36N2O4S/c1-3-5-10-22(18-28(33)36-4-2)29(34)32-26(17-23-19-37-27-14-9-8-13-25(23)27)30(35)31-24-15-20-11-6-7-12-21(20)16-24/h6-9,11-14,19,22,24,26H,3-5,10,15-18H2,1-2H3,(H,31,35)(H,32,34)/t22-,26+/m1/s1.
What are the key properties of ethyl (3R)-3-[[(2S)-3-(1-benzothiophen-3-yl)-1-(2,3-dihydro-1H-inden-2-ylamino)-1-oxopropan-2-yl]carbamoyl]heptanoate?
ethyl (3R)-3-[[(2S)-3-(1-benzothiophen-3-yl)-1-(2,3-dihydro-1H-inden-2-ylamino)-1-oxopropan-2-yl]carbamoyl]heptanoate has a molecular weight of 520.70 g/mol, XLogP of 4.97, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-[[(2S)-3-(1-benzothiophen-3-yl)-1-(2,3-dihydro-1H-inden-2-ylamino)-1-oxopropan-2-yl]carbamoyl]heptanoate is sourced from PubChem (CID 86614716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).