(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

C34H38F2N6O6 — CID 166455341

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
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
InChIInChI=1S/C34H38F2N6O6/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)/t17?,18?,19?,20?,24-,30?/m0/s1
InChIKeyTTWHWBYHBRJULL-VVQXHFFKSA-N
MW664.71 g/mol
LogP2.77
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

(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 (PubChem CID 166455341) has the molecular formula C34H38F2N6O6 and a molecular weight of 664.71 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 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
PubChem CID166455341
Molecular FormulaC34H38F2N6O6
Molecular Weight664.71 g/mol
Exact Mass664.28
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
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
InChIInChI=1S/C34H38F2N6O6/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)/t17?,18?,19?,20?,24-,30?/m0/s1
InChIKeyTTWHWBYHBRJULL-VVQXHFFKSA-N
XLogP2.77
TPSA171.26 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500664.71
LogP ≤ 52.77
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 with MolForge

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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?
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 (CID 166455341) 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.
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?
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 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.
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?
The InChIKey is TTWHWBYHBRJULL-VVQXHFFKSA-N. The full InChI is InChI=1S/C34H38F2N6O6/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)/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?
(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 has a molecular weight of 664.71 g/mol, XLogP of 2.77, 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 is sourced from PubChem (CID 166455341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).