(2S)-N-[1-[2-(6-bicyclo[3.2.1]octanylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[(3-methyltriazole-4-carbonyl)amino]-5-oxohexanediamide;molecular hydrogen

C26H42N8O6 — CID 168932461

IUPAC(2S)-N-[1-[2-(6-bicyclo[3.2.1]octanylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[(3-methyltriazole-4-carbonyl)amino]-5-oxohexanediamide;molecular hydrogen
SMILESCNC(=O)C(=O)CC[C@H](NC(=O)c1cnnn1C)C(=O)Nc1cccn(CC(=O)NC2CC3CCCC2C3)c1=O.[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C26H34N8O6.4H2/c1-27-25(39)21(35)9-8-17(30-24(38)20-13-28-32-33(20)2)23(37)31-18-7-4-10-34(26(18)40)14-22(36)29-19-12-15-5-3-6-16(19)11-15;;;;/h4,7,10,13,15-17,19H,3,5-6,8-9,11-12,14H2,1-2H3,(H,27,39)(H,29,36)(H,30,38)(H,31,37);4*1H/t15?,16?,17-,19?;;;;/m0..../s1
InChIKeyKYWRJLNNZVLUAU-BUZALUARSA-N
MW562.67 g/mol
LogP0.49
Rot. Bonds11

About (2S)-N-[1-[2-(6-bicyclo[3.2.1]octanylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[(3-methyltriazole-4-carbonyl)amino]-5-oxohexanediamide;molecular hydrogen

(2S)-N-[1-[2-(6-bicyclo[3.2.1]octanylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[(3-methyltriazole-4-carbonyl)amino]-5-oxohexanediamide;molecular hydrogen (PubChem CID 168932461) has the molecular formula C26H42N8O6 and a molecular weight of 562.67 g/mol. Its IUPAC name is (2S)-N-[1-[2-(6-bicyclo[3.2.1]octanylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[(3-methyltriazole-4-carbonyl)amino]-5-oxohexanediamide;molecular hydrogen.

Molecular Properties

Compound Name(2S)-N-[1-[2-(6-bicyclo[3.2.1]octanylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[(3-methyltriazole-4-carbonyl)amino]-5-oxohexanediamide;molecular hydrogen
PubChem CID168932461
Molecular FormulaC26H42N8O6
Molecular Weight562.67 g/mol
Exact Mass562.32
IUPAC Name(2S)-N-[1-[2-(6-bicyclo[3.2.1]octanylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[(3-methyltriazole-4-carbonyl)amino]-5-oxohexanediamide;molecular hydrogen
SMILESCNC(=O)C(=O)CC[C@H](NC(=O)c1cnnn1C)C(=O)Nc1cccn(CC(=O)NC2CC3CCCC2C3)c1=O.[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C26H34N8O6.4H2/c1-27-25(39)21(35)9-8-17(30-24(38)20-13-28-32-33(20)2)23(37)31-18-7-4-10-34(26(18)40)14-22(36)29-19-12-15-5-3-6-16(19)11-15;;;;/h4,7,10,13,15-17,19H,3,5-6,8-9,11-12,14H2,1-2H3,(H,27,39)(H,29,36)(H,30,38)(H,31,37);4*1H/t15?,16?,17-,19?;;;;/m0..../s1
InChIKeyKYWRJLNNZVLUAU-BUZALUARSA-N
XLogP0.49
TPSA186.18 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.67
LogP ≤ 50.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2S)-N-[1-[2-(6-bicyclo[3.2.1]octanylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[(3-methyltriazole-4-carbonyl)amino]-5-oxohexanediamide;molecular hydrogen with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[1-[2-(6-bicyclo[3.2.1]octanylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[(3-methyltriazole-4-carbonyl)amino]-5-oxohexanediamide;molecular hydrogen?
The IUPAC name of (2S)-N-[1-[2-(6-bicyclo[3.2.1]octanylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[(3-methyltriazole-4-carbonyl)amino]-5-oxohexanediamide;molecular hydrogen (CID 168932461) is (2S)-N-[1-[2-(6-bicyclo[3.2.1]octanylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[(3-methyltriazole-4-carbonyl)amino]-5-oxohexanediamide;molecular hydrogen.
What is the SMILES notation for (2S)-N-[1-[2-(6-bicyclo[3.2.1]octanylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[(3-methyltriazole-4-carbonyl)amino]-5-oxohexanediamide;molecular hydrogen?
The canonical SMILES for (2S)-N-[1-[2-(6-bicyclo[3.2.1]octanylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[(3-methyltriazole-4-carbonyl)amino]-5-oxohexanediamide;molecular hydrogen is CNC(=O)C(=O)CC[C@H](NC(=O)c1cnnn1C)C(=O)Nc1cccn(CC(=O)NC2CC3CCCC2C3)c1=O.[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of (2S)-N-[1-[2-(6-bicyclo[3.2.1]octanylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[(3-methyltriazole-4-carbonyl)amino]-5-oxohexanediamide;molecular hydrogen?
The InChIKey is KYWRJLNNZVLUAU-BUZALUARSA-N. The full InChI is InChI=1S/C26H34N8O6.4H2/c1-27-25(39)21(35)9-8-17(30-24(38)20-13-28-32-33(20)2)23(37)31-18-7-4-10-34(26(18)40)14-22(36)29-19-12-15-5-3-6-16(19)11-15;;;;/h4,7,10,13,15-17,19H,3,5-6,8-9,11-12,14H2,1-2H3,(H,27,39)(H,29,36)(H,30,38)(H,31,37);4*1H/t15?,16?,17-,19?;;;;/m0..../s1.
What are the key properties of (2S)-N-[1-[2-(6-bicyclo[3.2.1]octanylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[(3-methyltriazole-4-carbonyl)amino]-5-oxohexanediamide;molecular hydrogen?
(2S)-N-[1-[2-(6-bicyclo[3.2.1]octanylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[(3-methyltriazole-4-carbonyl)amino]-5-oxohexanediamide;molecular hydrogen has a molecular weight of 562.67 g/mol, XLogP of 0.49, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[1-[2-(6-bicyclo[3.2.1]octanylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[(3-methyltriazole-4-carbonyl)amino]-5-oxohexanediamide;molecular hydrogen is sourced from PubChem (CID 168932461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).