(2S)-N-[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-2-[[2-(butylamino)acetyl]amino]-N'-methyl-5-oxohexanediamide

C30H44N6O6 — CID 166455745

IUPAC(2S)-N-[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-2-[[2-(butylamino)acetyl]amino]-N'-methyl-5-oxohexanediamide
SMILESCCCCNCC(=O)N[C@@H](CCC(=O)C(=O)NC)C(=O)Nc1cccn(CC(=O)NC2C3CC4CC(C3)CC2C4)c1=O
InChIInChI=1S/C30H44N6O6/c1-3-4-9-32-16-25(38)33-22(7-8-24(37)29(41)31-2)28(40)34-23-6-5-10-36(30(23)42)17-26(39)35-27-20-12-18-11-19(14-20)15-21(27)13-18/h5-6,10,18-22,27,32H,3-4,7-9,11-17H2,1-2H3,(H,31,41)(H,33,38)(H,34,40)(H,35,39)/t18?,19?,20?,21?,22-,27?/m0/s1
InChIKeyYJEQCZGPGNVQNH-SHXSIGCVSA-N
MW584.72 g/mol
LogP0.70
Rot. Bonds15

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

(2S)-N-[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-2-[[2-(butylamino)acetyl]amino]-N'-methyl-5-oxohexanediamide (PubChem CID 166455745) has the molecular formula C30H44N6O6 and a molecular weight of 584.72 g/mol. Its IUPAC name is (2S)-N-[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-2-[[2-(butylamino)acetyl]amino]-N'-methyl-5-oxohexanediamide.

Molecular Properties

Compound Name(2S)-N-[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-2-[[2-(butylamino)acetyl]amino]-N'-methyl-5-oxohexanediamide
PubChem CID166455745
Molecular FormulaC30H44N6O6
Molecular Weight584.72 g/mol
Exact Mass584.33
IUPAC Name(2S)-N-[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-2-[[2-(butylamino)acetyl]amino]-N'-methyl-5-oxohexanediamide
SMILESCCCCNCC(=O)N[C@@H](CCC(=O)C(=O)NC)C(=O)Nc1cccn(CC(=O)NC2C3CC4CC(C3)CC2C4)c1=O
InChIInChI=1S/C30H44N6O6/c1-3-4-9-32-16-25(38)33-22(7-8-24(37)29(41)31-2)28(40)34-23-6-5-10-36(30(23)42)17-26(39)35-27-20-12-18-11-19(14-20)15-21(27)13-18/h5-6,10,18-22,27,32H,3-4,7-9,11-17H2,1-2H3,(H,31,41)(H,33,38)(H,34,40)(H,35,39)/t18?,19?,20?,21?,22-,27?/m0/s1
InChIKeyYJEQCZGPGNVQNH-SHXSIGCVSA-N
XLogP0.70
TPSA167.50 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.72
LogP ≤ 50.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[[2-(butylamino)acetyl]amino]-N'-methyl-5-oxohexanediamide?
The IUPAC name of (2S)-N-[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-2-[[2-(butylamino)acetyl]amino]-N'-methyl-5-oxohexanediamide (CID 166455745) is (2S)-N-[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-2-[[2-(butylamino)acetyl]amino]-N'-methyl-5-oxohexanediamide.
What is the SMILES notation for (2S)-N-[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-2-[[2-(butylamino)acetyl]amino]-N'-methyl-5-oxohexanediamide?
The canonical SMILES for (2S)-N-[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-2-[[2-(butylamino)acetyl]amino]-N'-methyl-5-oxohexanediamide is CCCCNCC(=O)N[C@@H](CCC(=O)C(=O)NC)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-[[2-(butylamino)acetyl]amino]-N'-methyl-5-oxohexanediamide?
The InChIKey is YJEQCZGPGNVQNH-SHXSIGCVSA-N. The full InChI is InChI=1S/C30H44N6O6/c1-3-4-9-32-16-25(38)33-22(7-8-24(37)29(41)31-2)28(40)34-23-6-5-10-36(30(23)42)17-26(39)35-27-20-12-18-11-19(14-20)15-21(27)13-18/h5-6,10,18-22,27,32H,3-4,7-9,11-17H2,1-2H3,(H,31,41)(H,33,38)(H,34,40)(H,35,39)/t18?,19?,20?,21?,22-,27?/m0/s1.
What are the key properties of (2S)-N-[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-2-[[2-(butylamino)acetyl]amino]-N'-methyl-5-oxohexanediamide?
(2S)-N-[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-2-[[2-(butylamino)acetyl]amino]-N'-methyl-5-oxohexanediamide has a molecular weight of 584.72 g/mol, XLogP of 0.70, 15 rotatable bonds, 5 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-[[2-(butylamino)acetyl]amino]-N'-methyl-5-oxohexanediamide is sourced from PubChem (CID 166455745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).