(2S)-2-[(3-aminoimidazole-4-carbonyl)amino]-N-[1-[2-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-5-oxohexanediamide

C24H34N8O6 — CID 166667535

IUPAC(2S)-2-[(3-aminoimidazole-4-carbonyl)amino]-N-[1-[2-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-5-oxohexanediamide
SMILESCCC(CC)CNC(=O)Cn1cccc(NC(=O)[C@H](CCC(=O)C(=O)NC)NC(=O)c2cncn2N)c1=O
InChIInChI=1S/C24H34N8O6/c1-4-15(5-2)11-28-20(34)13-31-10-6-7-17(24(31)38)30-21(35)16(8-9-19(33)23(37)26-3)29-22(36)18-12-27-14-32(18)25/h6-7,10,12,14-16H,4-5,8-9,11,13,25H2,1-3H3,(H,26,37)(H,28,34)(H,29,36)(H,30,35)/t16-/m0/s1
InChIKeyRVATZBNRHUGMBZ-INIZCTEOSA-N
MW530.59 g/mol
LogP-0.86
Rot. Bonds14

About (2S)-2-[(3-aminoimidazole-4-carbonyl)amino]-N-[1-[2-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-5-oxohexanediamide

(2S)-2-[(3-aminoimidazole-4-carbonyl)amino]-N-[1-[2-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-5-oxohexanediamide (PubChem CID 166667535) has the molecular formula C24H34N8O6 and a molecular weight of 530.59 g/mol. Its IUPAC name is (2S)-2-[(3-aminoimidazole-4-carbonyl)amino]-N-[1-[2-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-5-oxohexanediamide.

Molecular Properties

Compound Name(2S)-2-[(3-aminoimidazole-4-carbonyl)amino]-N-[1-[2-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-5-oxohexanediamide
PubChem CID166667535
Molecular FormulaC24H34N8O6
Molecular Weight530.59 g/mol
Exact Mass530.26
IUPAC Name(2S)-2-[(3-aminoimidazole-4-carbonyl)amino]-N-[1-[2-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-5-oxohexanediamide
SMILESCCC(CC)CNC(=O)Cn1cccc(NC(=O)[C@H](CCC(=O)C(=O)NC)NC(=O)c2cncn2N)c1=O
InChIInChI=1S/C24H34N8O6/c1-4-15(5-2)11-28-20(34)13-31-10-6-7-17(24(31)38)30-21(35)16(8-9-19(33)23(37)26-3)29-22(36)18-12-27-14-32(18)25/h6-7,10,12,14-16H,4-5,8-9,11,13,25H2,1-3H3,(H,26,37)(H,28,34)(H,29,36)(H,30,35)/t16-/m0/s1
InChIKeyRVATZBNRHUGMBZ-INIZCTEOSA-N
XLogP-0.86
TPSA199.31 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.59
LogP ≤ 5-0.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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)-2-[(3-aminoimidazole-4-carbonyl)amino]-N-[1-[2-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-5-oxohexanediamide?
The IUPAC name of (2S)-2-[(3-aminoimidazole-4-carbonyl)amino]-N-[1-[2-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-5-oxohexanediamide (CID 166667535) is (2S)-2-[(3-aminoimidazole-4-carbonyl)amino]-N-[1-[2-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-5-oxohexanediamide.
What is the SMILES notation for (2S)-2-[(3-aminoimidazole-4-carbonyl)amino]-N-[1-[2-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-5-oxohexanediamide?
The canonical SMILES for (2S)-2-[(3-aminoimidazole-4-carbonyl)amino]-N-[1-[2-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-5-oxohexanediamide is CCC(CC)CNC(=O)Cn1cccc(NC(=O)[C@H](CCC(=O)C(=O)NC)NC(=O)c2cncn2N)c1=O.
What is the InChIKey of (2S)-2-[(3-aminoimidazole-4-carbonyl)amino]-N-[1-[2-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-5-oxohexanediamide?
The InChIKey is RVATZBNRHUGMBZ-INIZCTEOSA-N. The full InChI is InChI=1S/C24H34N8O6/c1-4-15(5-2)11-28-20(34)13-31-10-6-7-17(24(31)38)30-21(35)16(8-9-19(33)23(37)26-3)29-22(36)18-12-27-14-32(18)25/h6-7,10,12,14-16H,4-5,8-9,11,13,25H2,1-3H3,(H,26,37)(H,28,34)(H,29,36)(H,30,35)/t16-/m0/s1.
What are the key properties of (2S)-2-[(3-aminoimidazole-4-carbonyl)amino]-N-[1-[2-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-5-oxohexanediamide?
(2S)-2-[(3-aminoimidazole-4-carbonyl)amino]-N-[1-[2-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-5-oxohexanediamide has a molecular weight of 530.59 g/mol, XLogP of -0.86, 14 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-aminoimidazole-4-carbonyl)amino]-N-[1-[2-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-5-oxohexanediamide is sourced from PubChem (CID 166667535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).