(5S)-5-[[2-(butylamino)acetyl]amino]-N-methyl-N'-[1-[2-[(3-methyl-1-azabicyclo[3.3.1]nonan-2-yl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-2-oxohexanediamide

C29H45N7O6 — CID 170188381

IUPAC(5S)-5-[[2-(butylamino)acetyl]amino]-N-methyl-N'-[1-[2-[(3-methyl-1-azabicyclo[3.3.1]nonan-2-yl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-2-oxohexanediamide
SMILESCCCCNCC(=O)N[C@@H](CCC(=O)C(=O)NC)C(=O)Nc1cccn(CC(=O)NC2C(C)CC3CCCN2C3)c1=O
InChIInChI=1S/C29H45N7O6/c1-4-5-12-31-16-24(38)32-21(10-11-23(37)28(41)30-3)27(40)33-22-9-7-14-36(29(22)42)18-25(39)34-26-19(2)15-20-8-6-13-35(26)17-20/h7,9,14,19-21,26,31H,4-6,8,10-13,15-18H2,1-3H3,(H,30,41)(H,32,38)(H,33,40)(H,34,39)/t19?,20?,21-,26?/m0/s1
InChIKeyMGWIAKZSHXTPGS-CIABRFPXSA-N
MW587.72 g/mol
LogP-0.05
Rot. Bonds15

About (5S)-5-[[2-(butylamino)acetyl]amino]-N-methyl-N'-[1-[2-[(3-methyl-1-azabicyclo[3.3.1]nonan-2-yl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-2-oxohexanediamide

(5S)-5-[[2-(butylamino)acetyl]amino]-N-methyl-N'-[1-[2-[(3-methyl-1-azabicyclo[3.3.1]nonan-2-yl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-2-oxohexanediamide (PubChem CID 170188381) has the molecular formula C29H45N7O6 and a molecular weight of 587.72 g/mol. Its IUPAC name is (5S)-5-[[2-(butylamino)acetyl]amino]-N-methyl-N'-[1-[2-[(3-methyl-1-azabicyclo[3.3.1]nonan-2-yl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-2-oxohexanediamide.

Molecular Properties

Compound Name(5S)-5-[[2-(butylamino)acetyl]amino]-N-methyl-N'-[1-[2-[(3-methyl-1-azabicyclo[3.3.1]nonan-2-yl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-2-oxohexanediamide
PubChem CID170188381
Molecular FormulaC29H45N7O6
Molecular Weight587.72 g/mol
Exact Mass587.34
IUPAC Name(5S)-5-[[2-(butylamino)acetyl]amino]-N-methyl-N'-[1-[2-[(3-methyl-1-azabicyclo[3.3.1]nonan-2-yl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-2-oxohexanediamide
SMILESCCCCNCC(=O)N[C@@H](CCC(=O)C(=O)NC)C(=O)Nc1cccn(CC(=O)NC2C(C)CC3CCCN2C3)c1=O
InChIInChI=1S/C29H45N7O6/c1-4-5-12-31-16-24(38)32-21(10-11-23(37)28(41)30-3)27(40)33-22-9-7-14-36(29(22)42)18-25(39)34-26-19(2)15-20-8-6-13-35(26)17-20/h7,9,14,19-21,26,31H,4-6,8,10-13,15-18H2,1-3H3,(H,30,41)(H,32,38)(H,33,40)(H,34,39)/t19?,20?,21-,26?/m0/s1
InChIKeyMGWIAKZSHXTPGS-CIABRFPXSA-N
XLogP-0.05
TPSA170.74 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.72
LogP ≤ 5-0.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (5S)-5-[[2-(butylamino)acetyl]amino]-N-methyl-N'-[1-[2-[(3-methyl-1-azabicyclo[3.3.1]nonan-2-yl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-2-oxohexanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[2-(butylamino)acetyl]amino]-N-methyl-N'-[1-[2-[(3-methyl-1-azabicyclo[3.3.1]nonan-2-yl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-2-oxohexanediamide?
The IUPAC name of (5S)-5-[[2-(butylamino)acetyl]amino]-N-methyl-N'-[1-[2-[(3-methyl-1-azabicyclo[3.3.1]nonan-2-yl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-2-oxohexanediamide (CID 170188381) is (5S)-5-[[2-(butylamino)acetyl]amino]-N-methyl-N'-[1-[2-[(3-methyl-1-azabicyclo[3.3.1]nonan-2-yl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-2-oxohexanediamide.
What is the SMILES notation for (5S)-5-[[2-(butylamino)acetyl]amino]-N-methyl-N'-[1-[2-[(3-methyl-1-azabicyclo[3.3.1]nonan-2-yl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-2-oxohexanediamide?
The canonical SMILES for (5S)-5-[[2-(butylamino)acetyl]amino]-N-methyl-N'-[1-[2-[(3-methyl-1-azabicyclo[3.3.1]nonan-2-yl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-2-oxohexanediamide is CCCCNCC(=O)N[C@@H](CCC(=O)C(=O)NC)C(=O)Nc1cccn(CC(=O)NC2C(C)CC3CCCN2C3)c1=O.
What is the InChIKey of (5S)-5-[[2-(butylamino)acetyl]amino]-N-methyl-N'-[1-[2-[(3-methyl-1-azabicyclo[3.3.1]nonan-2-yl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-2-oxohexanediamide?
The InChIKey is MGWIAKZSHXTPGS-CIABRFPXSA-N. The full InChI is InChI=1S/C29H45N7O6/c1-4-5-12-31-16-24(38)32-21(10-11-23(37)28(41)30-3)27(40)33-22-9-7-14-36(29(22)42)18-25(39)34-26-19(2)15-20-8-6-13-35(26)17-20/h7,9,14,19-21,26,31H,4-6,8,10-13,15-18H2,1-3H3,(H,30,41)(H,32,38)(H,33,40)(H,34,39)/t19?,20?,21-,26?/m0/s1.
What are the key properties of (5S)-5-[[2-(butylamino)acetyl]amino]-N-methyl-N'-[1-[2-[(3-methyl-1-azabicyclo[3.3.1]nonan-2-yl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-2-oxohexanediamide?
(5S)-5-[[2-(butylamino)acetyl]amino]-N-methyl-N'-[1-[2-[(3-methyl-1-azabicyclo[3.3.1]nonan-2-yl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-2-oxohexanediamide has a molecular weight of 587.72 g/mol, XLogP of -0.05, 15 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[[2-(butylamino)acetyl]amino]-N-methyl-N'-[1-[2-[(3-methyl-1-azabicyclo[3.3.1]nonan-2-yl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-2-oxohexanediamide is sourced from PubChem (CID 170188381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).