ethane;4-hydroxy-3-[[7-methyl-1-[2-(phenylmethoxycarbonylamino)propanoyl]-2,3-dihydroindole-2-carbonyl]amino]butanoic acid

C27H35N3O7 — CID 142168054

IUPACethane;4-hydroxy-3-[[7-methyl-1-[2-(phenylmethoxycarbonylamino)propanoyl]-2,3-dihydroindole-2-carbonyl]amino]butanoic acid
SMILESCC.Cc1cccc2c1N(C(=O)C(C)NC(=O)OCc1ccccc1)C(C(=O)NC(CO)CC(=O)O)C2
InChIInChI=1S/C25H29N3O7.C2H6/c1-15-7-6-10-18-11-20(23(32)27-19(13-29)12-21(30)31)28(22(15)18)24(33)16(2)26-25(34)35-14-17-8-4-3-5-9-17;1-2/h3-10,16,19-20,29H,11-14H2,1-2H3,(H,26,34)(H,27,32)(H,30,31);1-2H3
InChIKeyPTKSHAXYSPJKKJ-UHFFFAOYSA-N
MW513.59 g/mol
LogP2.55
Rot. Bonds9

About ethane;4-hydroxy-3-[[7-methyl-1-[2-(phenylmethoxycarbonylamino)propanoyl]-2,3-dihydroindole-2-carbonyl]amino]butanoic acid

ethane;4-hydroxy-3-[[7-methyl-1-[2-(phenylmethoxycarbonylamino)propanoyl]-2,3-dihydroindole-2-carbonyl]amino]butanoic acid (PubChem CID 142168054) has the molecular formula C27H35N3O7 and a molecular weight of 513.59 g/mol. Its IUPAC name is ethane;4-hydroxy-3-[[7-methyl-1-[2-(phenylmethoxycarbonylamino)propanoyl]-2,3-dihydroindole-2-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Nameethane;4-hydroxy-3-[[7-methyl-1-[2-(phenylmethoxycarbonylamino)propanoyl]-2,3-dihydroindole-2-carbonyl]amino]butanoic acid
PubChem CID142168054
Molecular FormulaC27H35N3O7
Molecular Weight513.59 g/mol
Exact Mass513.25
IUPAC Nameethane;4-hydroxy-3-[[7-methyl-1-[2-(phenylmethoxycarbonylamino)propanoyl]-2,3-dihydroindole-2-carbonyl]amino]butanoic acid
SMILESCC.Cc1cccc2c1N(C(=O)C(C)NC(=O)OCc1ccccc1)C(C(=O)NC(CO)CC(=O)O)C2
InChIInChI=1S/C25H29N3O7.C2H6/c1-15-7-6-10-18-11-20(23(32)27-19(13-29)12-21(30)31)28(22(15)18)24(33)16(2)26-25(34)35-14-17-8-4-3-5-9-17;1-2/h3-10,16,19-20,29H,11-14H2,1-2H3,(H,26,34)(H,27,32)(H,30,31);1-2H3
InChIKeyPTKSHAXYSPJKKJ-UHFFFAOYSA-N
XLogP2.55
TPSA145.27 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.59
LogP ≤ 52.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze ethane;4-hydroxy-3-[[7-methyl-1-[2-(phenylmethoxycarbonylamino)propanoyl]-2,3-dihydroindole-2-carbonyl]amino]butanoic acid with MolForge

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Related Compounds

(4E)-4-(carbamoylhydrazinylidene)-3-[[7-methyl-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]-2,3-dihydroindole-2-carbonyl]amino]butanoic acid;ethane
CID 142168049
(2S)-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]-3,4-dihydro-2H-quinoline-2-carboxylic acid
CID 13176835
benzyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-2,3-dihydroindole-2-carboxylate
CID 86612047
ethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 10538700
(2R)-1-[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylic acid
CID 86308236
(3S)-5-methyl-3-(phenylmethoxycarbonylamino)hexanoic acid
CID 11265942
(3S)-3-(phenylmethoxycarbonylamino)hexanoic acid
CID 102254929
methyl (2R)-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate
CID 175816508
benzyl N-(3-oxobutan-2-yl)carbamate
CID 18726564
benzyl N-[(2S)-3-oxobutan-2-yl]carbamate
CID 59895800
benzyl N-[(2S)-1-oxo-1-piperazin-1-ylpropan-2-yl]carbamate
CID 93481132
benzyl N-[1-(benzylamino)-3-hydroxypropan-2-yl]carbamate
CID 10380925

Frequently Asked Questions

What is the IUPAC name of ethane;4-hydroxy-3-[[7-methyl-1-[2-(phenylmethoxycarbonylamino)propanoyl]-2,3-dihydroindole-2-carbonyl]amino]butanoic acid?
The IUPAC name of ethane;4-hydroxy-3-[[7-methyl-1-[2-(phenylmethoxycarbonylamino)propanoyl]-2,3-dihydroindole-2-carbonyl]amino]butanoic acid (CID 142168054) is ethane;4-hydroxy-3-[[7-methyl-1-[2-(phenylmethoxycarbonylamino)propanoyl]-2,3-dihydroindole-2-carbonyl]amino]butanoic acid.
What is the SMILES notation for ethane;4-hydroxy-3-[[7-methyl-1-[2-(phenylmethoxycarbonylamino)propanoyl]-2,3-dihydroindole-2-carbonyl]amino]butanoic acid?
The canonical SMILES for ethane;4-hydroxy-3-[[7-methyl-1-[2-(phenylmethoxycarbonylamino)propanoyl]-2,3-dihydroindole-2-carbonyl]amino]butanoic acid is CC.Cc1cccc2c1N(C(=O)C(C)NC(=O)OCc1ccccc1)C(C(=O)NC(CO)CC(=O)O)C2.
What is the InChIKey of ethane;4-hydroxy-3-[[7-methyl-1-[2-(phenylmethoxycarbonylamino)propanoyl]-2,3-dihydroindole-2-carbonyl]amino]butanoic acid?
The InChIKey is PTKSHAXYSPJKKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O7.C2H6/c1-15-7-6-10-18-11-20(23(32)27-19(13-29)12-21(30)31)28(22(15)18)24(33)16(2)26-25(34)35-14-17-8-4-3-5-9-17;1-2/h3-10,16,19-20,29H,11-14H2,1-2H3,(H,26,34)(H,27,32)(H,30,31);1-2H3.
What are the key properties of ethane;4-hydroxy-3-[[7-methyl-1-[2-(phenylmethoxycarbonylamino)propanoyl]-2,3-dihydroindole-2-carbonyl]amino]butanoic acid?
ethane;4-hydroxy-3-[[7-methyl-1-[2-(phenylmethoxycarbonylamino)propanoyl]-2,3-dihydroindole-2-carbonyl]amino]butanoic acid has a molecular weight of 513.59 g/mol, XLogP of 2.55, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-hydroxy-3-[[7-methyl-1-[2-(phenylmethoxycarbonylamino)propanoyl]-2,3-dihydroindole-2-carbonyl]amino]butanoic acid is sourced from PubChem (CID 142168054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).