(2R,4S)-2-(2-acetamidoethyl)-2-tert-butyl-4-[(1-propan-2-ylindazole-3-carbonyl)amino]pyrrolidine-1-carboxylic acid

C24H35N5O4 — CID 67270968

IUPAC(2R,4S)-2-(2-acetamidoethyl)-2-tert-butyl-4-[(1-propan-2-ylindazole-3-carbonyl)amino]pyrrolidine-1-carboxylic acid
SMILESCC(=O)NCC[C@]1(C(C)(C)C)C[C@H](NC(=O)c2nn(C(C)C)c3ccccc23)CN1C(=O)O
InChIInChI=1S/C24H35N5O4/c1-15(2)29-19-10-8-7-9-18(19)20(27-29)21(31)26-17-13-24(23(4,5)6,11-12-25-16(3)30)28(14-17)22(32)33/h7-10,15,17H,11-14H2,1-6H3,(H,25,30)(H,26,31)(H,32,33)/t17-,24+/m0/s1
InChIKeyMTDKANCZEBDIGG-BXKMTCNYSA-N
MW457.58 g/mol
LogP3.41
Rot. Bonds6

About (2R,4S)-2-(2-acetamidoethyl)-2-tert-butyl-4-[(1-propan-2-ylindazole-3-carbonyl)amino]pyrrolidine-1-carboxylic acid

(2R,4S)-2-(2-acetamidoethyl)-2-tert-butyl-4-[(1-propan-2-ylindazole-3-carbonyl)amino]pyrrolidine-1-carboxylic acid (PubChem CID 67270968) has the molecular formula C24H35N5O4 and a molecular weight of 457.58 g/mol. Its IUPAC name is (2R,4S)-2-(2-acetamidoethyl)-2-tert-butyl-4-[(1-propan-2-ylindazole-3-carbonyl)amino]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2R,4S)-2-(2-acetamidoethyl)-2-tert-butyl-4-[(1-propan-2-ylindazole-3-carbonyl)amino]pyrrolidine-1-carboxylic acid
PubChem CID67270968
Molecular FormulaC24H35N5O4
Molecular Weight457.58 g/mol
Exact Mass457.27
IUPAC Name(2R,4S)-2-(2-acetamidoethyl)-2-tert-butyl-4-[(1-propan-2-ylindazole-3-carbonyl)amino]pyrrolidine-1-carboxylic acid
SMILESCC(=O)NCC[C@]1(C(C)(C)C)C[C@H](NC(=O)c2nn(C(C)C)c3ccccc23)CN1C(=O)O
InChIInChI=1S/C24H35N5O4/c1-15(2)29-19-10-8-7-9-18(19)20(27-29)21(31)26-17-13-24(23(4,5)6,11-12-25-16(3)30)28(14-17)22(32)33/h7-10,15,17H,11-14H2,1-6H3,(H,25,30)(H,26,31)(H,32,33)/t17-,24+/m0/s1
InChIKeyMTDKANCZEBDIGG-BXKMTCNYSA-N
XLogP3.41
TPSA116.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,5S)-2-(2-hydroxy-2-methylpropyl)-5-[(1-propan-2-ylindazole-3-carbonyl)amino]piperidine-1-carboxylic acid
CID 67270165
(2R,5R)-2-(3-hydroxy-3-methylbutyl)-5-[(1-propan-2-ylindazole-3-carbonyl)amino]piperidine-1-carboxylic acid
CID 67270268
(2S,4S)-2-[2-(dimethylamino)-2-oxoethyl]-4-[(1-propan-2-ylindazole-3-carbonyl)amino]pyrrolidine-1-carboxylic acid
CID 67270630
N-[1-(2-phenylethyl)piperidin-4-yl]-1-propan-2-ylindazole-3-carboxamide
CID 10834269
N-[2-(4-benzamidopiperidin-1-yl)ethyl]-1-propan-2-ylindazole-3-carboxamide
CID 10717651
N-[5-(2-ethyl-2-hydroxybutyl)pyrrolidin-3-yl]-1-propan-2-ylindazole-3-carboxamide
CID 69085690
N-[(3S,5S)-5-[(2-hydroxy-2-methylpropoxy)methyl]pyrrolidin-3-yl]-1-propan-2-ylindazole-3-carboxamide
CID 59829632
N-[1-(4-phenylbutyl)piperidin-4-yl]-1-propan-2-ylindazole-3-carboxamide
CID 11796305
N-[(1R,5S)-8-(2,2-dimethoxyethyl)-8-azabicyclo[3.2.1]octan-3-yl]-1-propan-2-ylindazole-3-carboxamide
CID 67444536
N-[(3S,5S)-5-[2-(methylamino)-2-oxoethyl]pyrrolidin-3-yl]-1-propan-2-ylindazole-3-carboxamide
CID 59829633
oxalic acid;N-[1-(oxan-4-yl)piperidin-4-yl]-1-propan-2-ylindazole-3-carboxamide
CID 171354359
N-[6-(3-hydroxypropyl)piperidin-3-yl]-1-propan-2-ylindazole-3-carboxamide
CID 67269772

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-2-(2-acetamidoethyl)-2-tert-butyl-4-[(1-propan-2-ylindazole-3-carbonyl)amino]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2R,4S)-2-(2-acetamidoethyl)-2-tert-butyl-4-[(1-propan-2-ylindazole-3-carbonyl)amino]pyrrolidine-1-carboxylic acid (CID 67270968) is (2R,4S)-2-(2-acetamidoethyl)-2-tert-butyl-4-[(1-propan-2-ylindazole-3-carbonyl)amino]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2R,4S)-2-(2-acetamidoethyl)-2-tert-butyl-4-[(1-propan-2-ylindazole-3-carbonyl)amino]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2R,4S)-2-(2-acetamidoethyl)-2-tert-butyl-4-[(1-propan-2-ylindazole-3-carbonyl)amino]pyrrolidine-1-carboxylic acid is CC(=O)NCC[C@]1(C(C)(C)C)C[C@H](NC(=O)c2nn(C(C)C)c3ccccc23)CN1C(=O)O.
What is the InChIKey of (2R,4S)-2-(2-acetamidoethyl)-2-tert-butyl-4-[(1-propan-2-ylindazole-3-carbonyl)amino]pyrrolidine-1-carboxylic acid?
The InChIKey is MTDKANCZEBDIGG-BXKMTCNYSA-N. The full InChI is InChI=1S/C24H35N5O4/c1-15(2)29-19-10-8-7-9-18(19)20(27-29)21(31)26-17-13-24(23(4,5)6,11-12-25-16(3)30)28(14-17)22(32)33/h7-10,15,17H,11-14H2,1-6H3,(H,25,30)(H,26,31)(H,32,33)/t17-,24+/m0/s1.
What are the key properties of (2R,4S)-2-(2-acetamidoethyl)-2-tert-butyl-4-[(1-propan-2-ylindazole-3-carbonyl)amino]pyrrolidine-1-carboxylic acid?
(2R,4S)-2-(2-acetamidoethyl)-2-tert-butyl-4-[(1-propan-2-ylindazole-3-carbonyl)amino]pyrrolidine-1-carboxylic acid has a molecular weight of 457.58 g/mol, XLogP of 3.41, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-2-(2-acetamidoethyl)-2-tert-butyl-4-[(1-propan-2-ylindazole-3-carbonyl)amino]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 67270968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).