(2S)-N-[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-2-[(5-bromo-3-methylthiophene-2-carbonyl)amino]-N'-methyl-5-oxohexanediamide

C30H36BrN5O6S — CID 166455821

IUPAC(2S)-N-[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-2-[(5-bromo-3-methylthiophene-2-carbonyl)amino]-N'-methyl-5-oxohexanediamide
SMILESCNC(=O)C(=O)CC[C@H](NC(=O)c1sc(Br)cc1C)C(=O)Nc1cccn(CC(=O)NC2C3CC4CC(C3)CC2C4)c1=O
InChIInChI=1S/C30H36BrN5O6S/c1-15-8-23(31)43-26(15)29(41)33-20(5-6-22(37)28(40)32-2)27(39)34-21-4-3-7-36(30(21)42)14-24(38)35-25-18-10-16-9-17(12-18)13-19(25)11-16/h3-4,7-8,16-20,25H,5-6,9-14H2,1-2H3,(H,32,40)(H,33,41)(H,34,39)(H,35,38)/t16?,17?,18?,19?,20-,25?/m0/s1
InChIKeyCFNIZGOEPLDWIX-KEBNJSOGSA-N
MW674.62 g/mol
LogP2.75
Rot. Bonds11

About (2S)-N-[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-2-[(5-bromo-3-methylthiophene-2-carbonyl)amino]-N'-methyl-5-oxohexanediamide

(2S)-N-[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-2-[(5-bromo-3-methylthiophene-2-carbonyl)amino]-N'-methyl-5-oxohexanediamide (PubChem CID 166455821) has the molecular formula C30H36BrN5O6S and a molecular weight of 674.62 g/mol. Its IUPAC name is (2S)-N-[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-2-[(5-bromo-3-methylthiophene-2-carbonyl)amino]-N'-methyl-5-oxohexanediamide.

Molecular Properties

Compound Name(2S)-N-[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-2-[(5-bromo-3-methylthiophene-2-carbonyl)amino]-N'-methyl-5-oxohexanediamide
PubChem CID166455821
Molecular FormulaC30H36BrN5O6S
Molecular Weight674.62 g/mol
Exact Mass673.16
IUPAC Name(2S)-N-[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-2-[(5-bromo-3-methylthiophene-2-carbonyl)amino]-N'-methyl-5-oxohexanediamide
SMILESCNC(=O)C(=O)CC[C@H](NC(=O)c1sc(Br)cc1C)C(=O)Nc1cccn(CC(=O)NC2C3CC4CC(C3)CC2C4)c1=O
InChIInChI=1S/C30H36BrN5O6S/c1-15-8-23(31)43-26(15)29(41)33-20(5-6-22(37)28(40)32-2)27(39)34-21-4-3-7-36(30(21)42)14-24(38)35-25-18-10-16-9-17(12-18)13-19(25)11-16/h3-4,7-8,16-20,25H,5-6,9-14H2,1-2H3,(H,32,40)(H,33,41)(H,34,39)(H,35,38)/t16?,17?,18?,19?,20-,25?/m0/s1
InChIKeyCFNIZGOEPLDWIX-KEBNJSOGSA-N
XLogP2.75
TPSA155.47 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500674.62
LogP ≤ 52.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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-[(5-bromo-3-methylthiophene-2-carbonyl)amino]-N'-methyl-5-oxohexanediamide?
The IUPAC name of (2S)-N-[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-2-[(5-bromo-3-methylthiophene-2-carbonyl)amino]-N'-methyl-5-oxohexanediamide (CID 166455821) is (2S)-N-[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-2-[(5-bromo-3-methylthiophene-2-carbonyl)amino]-N'-methyl-5-oxohexanediamide.
What is the SMILES notation for (2S)-N-[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-2-[(5-bromo-3-methylthiophene-2-carbonyl)amino]-N'-methyl-5-oxohexanediamide?
The canonical SMILES for (2S)-N-[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-2-[(5-bromo-3-methylthiophene-2-carbonyl)amino]-N'-methyl-5-oxohexanediamide is CNC(=O)C(=O)CC[C@H](NC(=O)c1sc(Br)cc1C)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-[(5-bromo-3-methylthiophene-2-carbonyl)amino]-N'-methyl-5-oxohexanediamide?
The InChIKey is CFNIZGOEPLDWIX-KEBNJSOGSA-N. The full InChI is InChI=1S/C30H36BrN5O6S/c1-15-8-23(31)43-26(15)29(41)33-20(5-6-22(37)28(40)32-2)27(39)34-21-4-3-7-36(30(21)42)14-24(38)35-25-18-10-16-9-17(12-18)13-19(25)11-16/h3-4,7-8,16-20,25H,5-6,9-14H2,1-2H3,(H,32,40)(H,33,41)(H,34,39)(H,35,38)/t16?,17?,18?,19?,20-,25?/m0/s1.
What are the key properties of (2S)-N-[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-2-[(5-bromo-3-methylthiophene-2-carbonyl)amino]-N'-methyl-5-oxohexanediamide?
(2S)-N-[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-2-[(5-bromo-3-methylthiophene-2-carbonyl)amino]-N'-methyl-5-oxohexanediamide has a molecular weight of 674.62 g/mol, XLogP of 2.75, 11 rotatable bonds, 4 hydrogen bond donors, and 8 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-[(5-bromo-3-methylthiophene-2-carbonyl)amino]-N'-methyl-5-oxohexanediamide is sourced from PubChem (CID 166455821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).