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

C28H32N4O4 — CID 138805915

IUPAC5-[[(2S)-1-[4-(aminomethyl)cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid
SMILESNCC1CCC(C(=O)N2CCC(c3ccccc3)[C@H]2C(=O)Nc2ccc3[nH]c(C(=O)O)cc3c2)CC1
InChIInChI=1S/C28H32N4O4/c29-16-17-6-8-19(9-7-17)27(34)32-13-12-22(18-4-2-1-3-5-18)25(32)26(33)30-21-10-11-23-20(14-21)15-24(31-23)28(35)36/h1-5,10-11,14-15,17,19,22,25,31H,6-9,12-13,16,29H2,(H,30,33)(H,35,36)/t17?,19?,22?,25-/m0/s1
InChIKeyRMGZAGPFJRIDTR-KEPAWPQZSA-N
MW488.59 g/mol
LogP3.95
Rot. Bonds6

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

5-[[(2S)-1-[4-(aminomethyl)cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid (PubChem CID 138805915) has the molecular formula C28H32N4O4 and a molecular weight of 488.59 g/mol. Its IUPAC name is 5-[[(2S)-1-[4-(aminomethyl)cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(2S)-1-[4-(aminomethyl)cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid
PubChem CID138805915
Molecular FormulaC28H32N4O4
Molecular Weight488.59 g/mol
Exact Mass488.24
IUPAC Name5-[[(2S)-1-[4-(aminomethyl)cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid
SMILESNCC1CCC(C(=O)N2CCC(c3ccccc3)[C@H]2C(=O)Nc2ccc3[nH]c(C(=O)O)cc3c2)CC1
InChIInChI=1S/C28H32N4O4/c29-16-17-6-8-19(9-7-17)27(34)32-13-12-22(18-4-2-1-3-5-18)25(32)26(33)30-21-10-11-23-20(14-21)15-24(31-23)28(35)36/h1-5,10-11,14-15,17,19,22,25,31H,6-9,12-13,16,29H2,(H,30,33)(H,35,36)/t17?,19?,22?,25-/m0/s1
InChIKeyRMGZAGPFJRIDTR-KEPAWPQZSA-N
XLogP3.95
TPSA128.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.59
LogP ≤ 53.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[(2S)-1-[4-(aminomethyl)cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid?
The IUPAC name of 5-[[(2S)-1-[4-(aminomethyl)cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid (CID 138805915) is 5-[[(2S)-1-[4-(aminomethyl)cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 5-[[(2S)-1-[4-(aminomethyl)cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid?
The canonical SMILES for 5-[[(2S)-1-[4-(aminomethyl)cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid is NCC1CCC(C(=O)N2CCC(c3ccccc3)[C@H]2C(=O)Nc2ccc3[nH]c(C(=O)O)cc3c2)CC1.
What is the InChIKey of 5-[[(2S)-1-[4-(aminomethyl)cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid?
The InChIKey is RMGZAGPFJRIDTR-KEPAWPQZSA-N. The full InChI is InChI=1S/C28H32N4O4/c29-16-17-6-8-19(9-7-17)27(34)32-13-12-22(18-4-2-1-3-5-18)25(32)26(33)30-21-10-11-23-20(14-21)15-24(31-23)28(35)36/h1-5,10-11,14-15,17,19,22,25,31H,6-9,12-13,16,29H2,(H,30,33)(H,35,36)/t17?,19?,22?,25-/m0/s1.
What are the key properties of 5-[[(2S)-1-[4-(aminomethyl)cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid?
5-[[(2S)-1-[4-(aminomethyl)cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid has a molecular weight of 488.59 g/mol, XLogP of 3.95, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S)-1-[4-(aminomethyl)cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 138805915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).