(2S)-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[(2S)-3-methyl-1-(propan-2-ylcarbamoyloxy)butan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carboxylic acid

C26H38N4O6 — CID 70858926

IUPAC(2S)-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[(2S)-3-methyl-1-(propan-2-ylcarbamoyloxy)butan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)NC(=O)OC[C@@H](NC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C1Cc2ccccc2C1)C(C)C
InChIInChI=1S/C26H38N4O6/c1-15(2)20(14-36-26(35)27-16(3)4)28-25(34)29-22(19-12-17-8-5-6-9-18(17)13-19)23(31)30-11-7-10-21(30)24(32)33/h5-6,8-9,15-16,19-22H,7,10-14H2,1-4H3,(H,27,35)(H,32,33)(H2,28,29,34)/t20-,21+,22+/m1/s1
InChIKeyAHQGMZBVVTZOKT-FSSWDIPSSA-N
MW502.61 g/mol
LogP2.30
Rot. Bonds9

About (2S)-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[(2S)-3-methyl-1-(propan-2-ylcarbamoyloxy)butan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[(2S)-3-methyl-1-(propan-2-ylcarbamoyloxy)butan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carboxylic acid (PubChem CID 70858926) has the molecular formula C26H38N4O6 and a molecular weight of 502.61 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[(2S)-3-methyl-1-(propan-2-ylcarbamoyloxy)butan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[(2S)-3-methyl-1-(propan-2-ylcarbamoyloxy)butan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carboxylic acid
PubChem CID70858926
Molecular FormulaC26H38N4O6
Molecular Weight502.61 g/mol
Exact Mass502.28
IUPAC Name(2S)-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[(2S)-3-methyl-1-(propan-2-ylcarbamoyloxy)butan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)NC(=O)OC[C@@H](NC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C1Cc2ccccc2C1)C(C)C
InChIInChI=1S/C26H38N4O6/c1-15(2)20(14-36-26(35)27-16(3)4)28-25(34)29-22(19-12-17-8-5-6-9-18(17)13-19)23(31)30-11-7-10-21(30)24(32)33/h5-6,8-9,15-16,19-22H,7,10-14H2,1-4H3,(H,27,35)(H,32,33)(H2,28,29,34)/t20-,21+,22+/m1/s1
InChIKeyAHQGMZBVVTZOKT-FSSWDIPSSA-N
XLogP2.30
TPSA137.07 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.61
LogP ≤ 52.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-2-[[(1S)-2-[(2S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamoylamino]-3-methylbutyl] N-propan-2-ylcarbamate
CID 58818575
[2-[[(1S)-2-[(2S,3R)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamoylamino]-3-methylbutyl] N-tert-butylcarbamate
CID 143360898
(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]pyrrolidine-2-carboxylic acid
CID 11501269
tert-butyl N-[2-[(2S)-2-acetylpyrrolidin-1-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate
CID 163716658
(2R)-1-[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylic acid
CID 86308236
methyl N-[(1S)-1-(2,3-dihydro-1H-inden-2-yl)-2-oxo-2-[(2S)-2-propan-2-ylpyrrolidin-1-yl]ethyl]carbamate
CID 129192718
(2S)-N-(4-amino-3,4-dioxobutan-2-yl)-1-[2-[(1-cyclohexyl-2-cyclopropyl-2-oxoethyl)carbamoylamino]-2-(2,3-dihydro-1H-inden-2-yl)acetyl]pyrrolidine-2-carboxamide
CID 143102037
(2R)-1-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbutanoyl]pyrrolidine-2-carboxylic acid
CID 165460791
(2S)-1-[(2S)-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 18611257
(2S)-1-(2-benzamido-3-methylbutanoyl)pyrrolidine-2-carboxylic acid
CID 135315648
(2S)-1-[(2S)-2-benzamido-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
CID 126678475
1-[2-cyclohexyl-2-(ethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylic acid
CID 22665766

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[(2S)-3-methyl-1-(propan-2-ylcarbamoyloxy)butan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[(2S)-3-methyl-1-(propan-2-ylcarbamoyloxy)butan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carboxylic acid (CID 70858926) is (2S)-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[(2S)-3-methyl-1-(propan-2-ylcarbamoyloxy)butan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[(2S)-3-methyl-1-(propan-2-ylcarbamoyloxy)butan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[(2S)-3-methyl-1-(propan-2-ylcarbamoyloxy)butan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carboxylic acid is CC(C)NC(=O)OC[C@@H](NC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C1Cc2ccccc2C1)C(C)C.
What is the InChIKey of (2S)-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[(2S)-3-methyl-1-(propan-2-ylcarbamoyloxy)butan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carboxylic acid?
The InChIKey is AHQGMZBVVTZOKT-FSSWDIPSSA-N. The full InChI is InChI=1S/C26H38N4O6/c1-15(2)20(14-36-26(35)27-16(3)4)28-25(34)29-22(19-12-17-8-5-6-9-18(17)13-19)23(31)30-11-7-10-21(30)24(32)33/h5-6,8-9,15-16,19-22H,7,10-14H2,1-4H3,(H,27,35)(H,32,33)(H2,28,29,34)/t20-,21+,22+/m1/s1.
What are the key properties of (2S)-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[(2S)-3-methyl-1-(propan-2-ylcarbamoyloxy)butan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[(2S)-3-methyl-1-(propan-2-ylcarbamoyloxy)butan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carboxylic acid has a molecular weight of 502.61 g/mol, XLogP of 2.30, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[(2S)-3-methyl-1-(propan-2-ylcarbamoyloxy)butan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 70858926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).