(2S,4S)-2-[2-(dimethylamino)-2-oxoethyl]-4-[(1-propan-2-ylindazole-3-carbonyl)amino]pyrrolidine-1-carboxylic acid

C20H27N5O4 — CID 67270630

IUPAC(2S,4S)-2-[2-(dimethylamino)-2-oxoethyl]-4-[(1-propan-2-ylindazole-3-carbonyl)amino]pyrrolidine-1-carboxylic acid
SMILESCC(C)n1nc(C(=O)N[C@H]2C[C@@H](CC(=O)N(C)C)N(C(=O)O)C2)c2ccccc21
InChIInChI=1S/C20H27N5O4/c1-12(2)25-16-8-6-5-7-15(16)18(22-25)19(27)21-13-9-14(10-17(26)23(3)4)24(11-13)20(28)29/h5-8,12-14H,9-11H2,1-4H3,(H,21,27)(H,28,29)/t13-,14-/m0/s1
InChIKeyJNFPPXJZMPRGNA-KBPBESRZSA-N
MW401.47 g/mol
LogP1.95
Rot. Bonds5

About (2S,4S)-2-[2-(dimethylamino)-2-oxoethyl]-4-[(1-propan-2-ylindazole-3-carbonyl)amino]pyrrolidine-1-carboxylic acid

(2S,4S)-2-[2-(dimethylamino)-2-oxoethyl]-4-[(1-propan-2-ylindazole-3-carbonyl)amino]pyrrolidine-1-carboxylic acid (PubChem CID 67270630) has the molecular formula C20H27N5O4 and a molecular weight of 401.47 g/mol. Its IUPAC name is (2S,4S)-2-[2-(dimethylamino)-2-oxoethyl]-4-[(1-propan-2-ylindazole-3-carbonyl)amino]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-2-[2-(dimethylamino)-2-oxoethyl]-4-[(1-propan-2-ylindazole-3-carbonyl)amino]pyrrolidine-1-carboxylic acid
PubChem CID67270630
Molecular FormulaC20H27N5O4
Molecular Weight401.47 g/mol
Exact Mass401.21
IUPAC Name(2S,4S)-2-[2-(dimethylamino)-2-oxoethyl]-4-[(1-propan-2-ylindazole-3-carbonyl)amino]pyrrolidine-1-carboxylic acid
SMILESCC(C)n1nc(C(=O)N[C@H]2C[C@@H](CC(=O)N(C)C)N(C(=O)O)C2)c2ccccc21
InChIInChI=1S/C20H27N5O4/c1-12(2)25-16-8-6-5-7-15(16)18(22-25)19(27)21-13-9-14(10-17(26)23(3)4)24(11-13)20(28)29/h5-8,12-14H,9-11H2,1-4H3,(H,21,27)(H,28,29)/t13-,14-/m0/s1
InChIKeyJNFPPXJZMPRGNA-KBPBESRZSA-N
XLogP1.95
TPSA107.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-[2-(dimethylamino)-2-oxoethyl]-4-[(1-propan-2-ylindazole-3-carbonyl)amino]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,4S)-2-[2-(dimethylamino)-2-oxoethyl]-4-[(1-propan-2-ylindazole-3-carbonyl)amino]pyrrolidine-1-carboxylic acid (CID 67270630) is (2S,4S)-2-[2-(dimethylamino)-2-oxoethyl]-4-[(1-propan-2-ylindazole-3-carbonyl)amino]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,4S)-2-[2-(dimethylamino)-2-oxoethyl]-4-[(1-propan-2-ylindazole-3-carbonyl)amino]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,4S)-2-[2-(dimethylamino)-2-oxoethyl]-4-[(1-propan-2-ylindazole-3-carbonyl)amino]pyrrolidine-1-carboxylic acid is CC(C)n1nc(C(=O)N[C@H]2C[C@@H](CC(=O)N(C)C)N(C(=O)O)C2)c2ccccc21.
What is the InChIKey of (2S,4S)-2-[2-(dimethylamino)-2-oxoethyl]-4-[(1-propan-2-ylindazole-3-carbonyl)amino]pyrrolidine-1-carboxylic acid?
The InChIKey is JNFPPXJZMPRGNA-KBPBESRZSA-N. The full InChI is InChI=1S/C20H27N5O4/c1-12(2)25-16-8-6-5-7-15(16)18(22-25)19(27)21-13-9-14(10-17(26)23(3)4)24(11-13)20(28)29/h5-8,12-14H,9-11H2,1-4H3,(H,21,27)(H,28,29)/t13-,14-/m0/s1.
What are the key properties of (2S,4S)-2-[2-(dimethylamino)-2-oxoethyl]-4-[(1-propan-2-ylindazole-3-carbonyl)amino]pyrrolidine-1-carboxylic acid?
(2S,4S)-2-[2-(dimethylamino)-2-oxoethyl]-4-[(1-propan-2-ylindazole-3-carbonyl)amino]pyrrolidine-1-carboxylic acid has a molecular weight of 401.47 g/mol, XLogP of 1.95, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2-[2-(dimethylamino)-2-oxoethyl]-4-[(1-propan-2-ylindazole-3-carbonyl)amino]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 67270630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).