5-[[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-3-methyl-1H-indole-2-carboxylic acid

About 5-[[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-3-methyl-1H-indole-2-carboxylic acid

5-[[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-3-methyl-1H-indole-2-carboxylic acid (PubChem CID 118100851) has the molecular formula C30H41FN4O4 and a molecular weight of 540.68 g/mol. Its IUPAC name is 5-[[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-3-methyl-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name	5-[[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-3-methyl-1H-indole-2-carboxylic acid
PubChem CID	118100851
Molecular Formula	C30H41FN4O4
Molecular Weight	540.68 g/mol
Exact Mass	540.31
IUPAC Name	5-[[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-3-methyl-1H-indole-2-carboxylic acid
SMILES	Cc1c(C(=O)O)[nH]c2ccc(NC(=O)[C@@H]3[C@H](C4CCCCC4)CCN3C(=O)C3CCC(C(N)CF)CC3)cc12
InChI	InChI=1S/C30H41FN4O4/c1-17-23-15-21(11-12-25(23)34-26(17)30(38)39)33-28(36)27-22(18-5-3-2-4-6-18)13-14-35(27)29(37)20-9-7-19(8-10-20)24(32)16-31/h11-12,15,18-20,22,24,27,34H,2-10,13-14,16,32H2,1H3,(H,33,36)(H,38,39)/t19?,20?,22-,24?,27-/m0/s1
InChIKey	ZKTAZQBCGQAIIH-KDJOWPOTSA-N
XLogP	5.01
TPSA	128.52 Å²
H-Bond Donors	4
H-Bond Acceptors	4
Rotatable Bonds	7
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.68
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 5-[[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-3-methyl-1H-indole-2-carboxylic acid?

The IUPAC name of 5-[[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-3-methyl-1H-indole-2-carboxylic acid (CID 118100851) is 5-[[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-3-methyl-1H-indole-2-carboxylic acid.

What is the SMILES notation for 5-[[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-3-methyl-1H-indole-2-carboxylic acid?

The canonical SMILES for 5-[[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-3-methyl-1H-indole-2-carboxylic acid is Cc1c(C(=O)O)[nH]c2ccc(NC(=O)[C@@H]3[C@H](C4CCCCC4)CCN3C(=O)C3CCC(C(N)CF)CC3)cc12.

What is the InChIKey of 5-[[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-3-methyl-1H-indole-2-carboxylic acid?

The InChIKey is ZKTAZQBCGQAIIH-KDJOWPOTSA-N. The full InChI is InChI=1S/C30H41FN4O4/c1-17-23-15-21(11-12-25(23)34-26(17)30(38)39)33-28(36)27-22(18-5-3-2-4-6-18)13-14-35(27)29(37)20-9-7-19(8-10-20)24(32)16-31/h11-12,15,18-20,22,24,27,34H,2-10,13-14,16,32H2,1H3,(H,33,36)(H,38,39)/t19?,20?,22-,24?,27-/m0/s1.

What are the key properties of 5-[[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-3-methyl-1H-indole-2-carboxylic acid?

5-[[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-3-methyl-1H-indole-2-carboxylic acid has a molecular weight of 540.68 g/mol, XLogP of 5.01, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-3-methyl-1H-indole-2-carboxylic acid is sourced from PubChem (CID 118100851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).