(2S)-N-[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-2-[(4,5-difluoro-1H-indole-2-carbonyl)amino]-N'-ethyl-5-oxohexanediamide;molecular hydrogen

C34H48F2N6O6 — CID 166455340

IUPAC(2S)-N-[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-2-[(4,5-difluoro-1H-indole-2-carbonyl)amino]-N'-ethyl-5-oxohexanediamide;molecular hydrogen
SMILESCCNC(=O)C(=O)CC[C@H](NC(=O)c1cc2c(F)c(F)ccc2[nH]1)C(=O)Nc1cccn(CC(=O)NC2C3CC4CC(C3)CC2C4)c1=O.[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C34H38F2N6O6.5H2/c1-2-37-33(47)27(43)8-7-24(39-32(46)26-15-21-23(38-26)6-5-22(35)29(21)36)31(45)40-25-4-3-9-42(34(25)48)16-28(44)41-30-19-11-17-10-18(13-19)14-20(30)12-17;;;;;/h3-6,9,15,17-20,24,30,38H,2,7-8,10-14,16H2,1H3,(H,37,47)(H,39,46)(H,40,45)(H,41,44);5*1H/t17?,18?,19?,20?,24-,30?;;;;;/m0...../s1
InChIKeyKXUACVGCYXRHBT-FIJITGRNSA-N
MW674.79 g/mol
LogP4.00
Rot. Bonds12

About (2S)-N-[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-2-[(4,5-difluoro-1H-indole-2-carbonyl)amino]-N'-ethyl-5-oxohexanediamide;molecular hydrogen

(2S)-N-[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-2-[(4,5-difluoro-1H-indole-2-carbonyl)amino]-N'-ethyl-5-oxohexanediamide;molecular hydrogen (PubChem CID 166455340) has the molecular formula C34H48F2N6O6 and a molecular weight of 674.79 g/mol. Its IUPAC name is (2S)-N-[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-2-[(4,5-difluoro-1H-indole-2-carbonyl)amino]-N'-ethyl-5-oxohexanediamide;molecular hydrogen.

Molecular Properties

Compound Name(2S)-N-[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-2-[(4,5-difluoro-1H-indole-2-carbonyl)amino]-N'-ethyl-5-oxohexanediamide;molecular hydrogen
PubChem CID166455340
Molecular FormulaC34H48F2N6O6
Molecular Weight674.79 g/mol
Exact Mass674.36
IUPAC Name(2S)-N-[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-2-[(4,5-difluoro-1H-indole-2-carbonyl)amino]-N'-ethyl-5-oxohexanediamide;molecular hydrogen
SMILESCCNC(=O)C(=O)CC[C@H](NC(=O)c1cc2c(F)c(F)ccc2[nH]1)C(=O)Nc1cccn(CC(=O)NC2C3CC4CC(C3)CC2C4)c1=O.[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C34H38F2N6O6.5H2/c1-2-37-33(47)27(43)8-7-24(39-32(46)26-15-21-23(38-26)6-5-22(35)29(21)36)31(45)40-25-4-3-9-42(34(25)48)16-28(44)41-30-19-11-17-10-18(13-19)14-20(30)12-17;;;;;/h3-6,9,15,17-20,24,30,38H,2,7-8,10-14,16H2,1H3,(H,37,47)(H,39,46)(H,40,45)(H,41,44);5*1H/t17?,18?,19?,20?,24-,30?;;;;;/m0...../s1
InChIKeyKXUACVGCYXRHBT-FIJITGRNSA-N
XLogP4.00
TPSA171.26 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500674.79
LogP ≤ 54.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze (2S)-N-[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-2-[(4,5-difluoro-1H-indole-2-carbonyl)amino]-N'-ethyl-5-oxohexanediamide;molecular hydrogen with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-2-[(4,5-difluoro-1H-indole-2-carbonyl)amino]-N'-ethyl-5-oxohexanediamide;molecular hydrogen?
The IUPAC name of (2S)-N-[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-2-[(4,5-difluoro-1H-indole-2-carbonyl)amino]-N'-ethyl-5-oxohexanediamide;molecular hydrogen (CID 166455340) is (2S)-N-[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-2-[(4,5-difluoro-1H-indole-2-carbonyl)amino]-N'-ethyl-5-oxohexanediamide;molecular hydrogen.
What is the SMILES notation for (2S)-N-[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-2-[(4,5-difluoro-1H-indole-2-carbonyl)amino]-N'-ethyl-5-oxohexanediamide;molecular hydrogen?
The canonical SMILES for (2S)-N-[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-2-[(4,5-difluoro-1H-indole-2-carbonyl)amino]-N'-ethyl-5-oxohexanediamide;molecular hydrogen is CCNC(=O)C(=O)CC[C@H](NC(=O)c1cc2c(F)c(F)ccc2[nH]1)C(=O)Nc1cccn(CC(=O)NC2C3CC4CC(C3)CC2C4)c1=O.[H][H].[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of (2S)-N-[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-2-[(4,5-difluoro-1H-indole-2-carbonyl)amino]-N'-ethyl-5-oxohexanediamide;molecular hydrogen?
The InChIKey is KXUACVGCYXRHBT-FIJITGRNSA-N. The full InChI is InChI=1S/C34H38F2N6O6.5H2/c1-2-37-33(47)27(43)8-7-24(39-32(46)26-15-21-23(38-26)6-5-22(35)29(21)36)31(45)40-25-4-3-9-42(34(25)48)16-28(44)41-30-19-11-17-10-18(13-19)14-20(30)12-17;;;;;/h3-6,9,15,17-20,24,30,38H,2,7-8,10-14,16H2,1H3,(H,37,47)(H,39,46)(H,40,45)(H,41,44);5*1H/t17?,18?,19?,20?,24-,30?;;;;;/m0...../s1.
What are the key properties of (2S)-N-[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-2-[(4,5-difluoro-1H-indole-2-carbonyl)amino]-N'-ethyl-5-oxohexanediamide;molecular hydrogen?
(2S)-N-[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-2-[(4,5-difluoro-1H-indole-2-carbonyl)amino]-N'-ethyl-5-oxohexanediamide;molecular hydrogen has a molecular weight of 674.79 g/mol, XLogP of 4.00, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-2-[(4,5-difluoro-1H-indole-2-carbonyl)amino]-N'-ethyl-5-oxohexanediamide;molecular hydrogen is sourced from PubChem (CID 166455340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).