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

C29H33FN4O4 — CID 72948261

IUPAC5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid
SMILESN[C@H](CF)C1CCC(C(=O)N2CC[C@H](c3ccccc3)[C@H]2C(=O)Nc2ccc3[nH]c(C(=O)O)cc3c2)CC1
InChIInChI=1S/C29H33FN4O4/c30-16-23(31)18-6-8-19(9-7-18)28(36)34-13-12-22(17-4-2-1-3-5-17)26(34)27(35)32-21-10-11-24-20(14-21)15-25(33-24)29(37)38/h1-5,10-11,14-15,18-19,22-23,26,33H,6-9,12-13,16,31H2,(H,32,35)(H,37,38)/t18?,19?,22-,23-,26+/m1/s1
InChIKeyRXMVYHZWDPHGQH-XNANISIGSA-N
MW520.61 g/mol
LogP4.29
Rot. Bonds7

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

5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid (PubChem CID 72948261) has the molecular formula C29H33FN4O4 and a molecular weight of 520.61 g/mol. Its IUPAC name is 5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid
PubChem CID72948261
Molecular FormulaC29H33FN4O4
Molecular Weight520.61 g/mol
Exact Mass520.25
IUPAC Name5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid
SMILESN[C@H](CF)C1CCC(C(=O)N2CC[C@H](c3ccccc3)[C@H]2C(=O)Nc2ccc3[nH]c(C(=O)O)cc3c2)CC1
InChIInChI=1S/C29H33FN4O4/c30-16-23(31)18-6-8-19(9-7-18)28(36)34-13-12-22(17-4-2-1-3-5-17)26(34)27(35)32-21-10-11-24-20(14-21)15-25(33-24)29(37)38/h1-5,10-11,14-15,18-19,22-23,26,33H,6-9,12-13,16,31H2,(H,32,35)(H,37,38)/t18?,19?,22-,23-,26+/m1/s1
InChIKeyRXMVYHZWDPHGQH-XNANISIGSA-N
XLogP4.29
TPSA128.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.61
LogP ≤ 54.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid?
The IUPAC name of 5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid (CID 72948261) is 5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid?
The canonical SMILES for 5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid is N[C@H](CF)C1CCC(C(=O)N2CC[C@H](c3ccccc3)[C@H]2C(=O)Nc2ccc3[nH]c(C(=O)O)cc3c2)CC1.
What is the InChIKey of 5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid?
The InChIKey is RXMVYHZWDPHGQH-XNANISIGSA-N. The full InChI is InChI=1S/C29H33FN4O4/c30-16-23(31)18-6-8-19(9-7-18)28(36)34-13-12-22(17-4-2-1-3-5-17)26(34)27(35)32-21-10-11-24-20(14-21)15-25(33-24)29(37)38/h1-5,10-11,14-15,18-19,22-23,26,33H,6-9,12-13,16,31H2,(H,32,35)(H,37,38)/t18?,19?,22-,23-,26+/m1/s1.
What are the key properties of 5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid?
5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid has a molecular weight of 520.61 g/mol, XLogP of 4.29, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 72948261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).