3-[[2-[6-[(4-methyl-2-pyridinyl)amino]hexanoylamino]acetyl]amino]-3-(3-nitrophenyl)propanoic acid

C23H29N5O6 — CID 18518068

IUPAC3-[[2-[6-[(4-methyl-2-pyridinyl)amino]hexanoylamino]acetyl]amino]-3-(3-nitrophenyl)propanoic acid
SMILESCc1ccnc(NCCCCCC(=O)NCC(=O)NC(CC(=O)O)c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C23H29N5O6/c1-16-9-11-25-20(12-16)24-10-4-2-3-8-21(29)26-15-22(30)27-19(14-23(31)32)17-6-5-7-18(13-17)28(33)34/h5-7,9,11-13,19H,2-4,8,10,14-15H2,1H3,(H,24,25)(H,26,29)(H,27,30)(H,31,32)
InChIKeyDUNYJPKEMTVJRV-UHFFFAOYSA-N
MW471.51 g/mol
LogP2.72
Rot. Bonds14

About 3-[[2-[6-[(4-methyl-2-pyridinyl)amino]hexanoylamino]acetyl]amino]-3-(3-nitrophenyl)propanoic acid

3-[[2-[6-[(4-methyl-2-pyridinyl)amino]hexanoylamino]acetyl]amino]-3-(3-nitrophenyl)propanoic acid (PubChem CID 18518068) has the molecular formula C23H29N5O6 and a molecular weight of 471.51 g/mol. Its IUPAC name is 3-[[2-[6-[(4-methyl-2-pyridinyl)amino]hexanoylamino]acetyl]amino]-3-(3-nitrophenyl)propanoic acid.

Molecular Properties

Compound Name3-[[2-[6-[(4-methyl-2-pyridinyl)amino]hexanoylamino]acetyl]amino]-3-(3-nitrophenyl)propanoic acid
PubChem CID18518068
Molecular FormulaC23H29N5O6
Molecular Weight471.51 g/mol
Exact Mass471.21
IUPAC Name3-[[2-[6-[(4-methyl-2-pyridinyl)amino]hexanoylamino]acetyl]amino]-3-(3-nitrophenyl)propanoic acid
SMILESCc1ccnc(NCCCCCC(=O)NCC(=O)NC(CC(=O)O)c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C23H29N5O6/c1-16-9-11-25-20(12-16)24-10-4-2-3-8-21(29)26-15-22(30)27-19(14-23(31)32)17-6-5-7-18(13-17)28(33)34/h5-7,9,11-13,19H,2-4,8,10,14-15H2,1H3,(H,24,25)(H,26,29)(H,27,30)(H,31,32)
InChIKeyDUNYJPKEMTVJRV-UHFFFAOYSA-N
XLogP2.72
TPSA163.56 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.51
LogP ≤ 52.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[[2-[6-[(4-methyl-2-pyridinyl)amino]hexanoylamino]acetyl]amino]-3-(3-nitrophenyl)propanoic acid with MolForge

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Related Compounds

3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-(4-nitrophenyl)propanoic acid
CID 18518066
sodium;hydride;3-(3-nitrophenyl)-3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]propanoic acid
CID 173243035
sodium;hydride;3-(4-methyl-3-nitrophenyl)-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoic acid
CID 173243725
sodium 3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-(4-nitrophenyl)propanoate
CID 70010998
(3S)-3-[4-(6-methylnaphthalen-2-yl)phenyl]-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoic acid
CID 161122198
sodium 3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoate
CID 139931985
CID 70012491
CID 70012491
(3S)-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-(4-naphthalen-1-ylphenyl)propanoic acid
CID 171714270
3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-(4-naphthalen-1-ylphenyl)propanoic acid
CID 10392074
(3R)-3-[4-(4-methylnaphthalen-1-yl)phenyl]-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoic acid
CID 158748193
3-(4-methyl-3-nitrophenyl)-3-[[2-[5-(pyridin-2-ylamino)pentanoylamino]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid
CID 70013074
3-[4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3,5-dichlorophenyl]-3-[[2-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]acetyl]amino]propanoic acid
CID 155330944

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[6-[(4-methyl-2-pyridinyl)amino]hexanoylamino]acetyl]amino]-3-(3-nitrophenyl)propanoic acid?
The IUPAC name of 3-[[2-[6-[(4-methyl-2-pyridinyl)amino]hexanoylamino]acetyl]amino]-3-(3-nitrophenyl)propanoic acid (CID 18518068) is 3-[[2-[6-[(4-methyl-2-pyridinyl)amino]hexanoylamino]acetyl]amino]-3-(3-nitrophenyl)propanoic acid.
What is the SMILES notation for 3-[[2-[6-[(4-methyl-2-pyridinyl)amino]hexanoylamino]acetyl]amino]-3-(3-nitrophenyl)propanoic acid?
The canonical SMILES for 3-[[2-[6-[(4-methyl-2-pyridinyl)amino]hexanoylamino]acetyl]amino]-3-(3-nitrophenyl)propanoic acid is Cc1ccnc(NCCCCCC(=O)NCC(=O)NC(CC(=O)O)c2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of 3-[[2-[6-[(4-methyl-2-pyridinyl)amino]hexanoylamino]acetyl]amino]-3-(3-nitrophenyl)propanoic acid?
The InChIKey is DUNYJPKEMTVJRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O6/c1-16-9-11-25-20(12-16)24-10-4-2-3-8-21(29)26-15-22(30)27-19(14-23(31)32)17-6-5-7-18(13-17)28(33)34/h5-7,9,11-13,19H,2-4,8,10,14-15H2,1H3,(H,24,25)(H,26,29)(H,27,30)(H,31,32).
What are the key properties of 3-[[2-[6-[(4-methyl-2-pyridinyl)amino]hexanoylamino]acetyl]amino]-3-(3-nitrophenyl)propanoic acid?
3-[[2-[6-[(4-methyl-2-pyridinyl)amino]hexanoylamino]acetyl]amino]-3-(3-nitrophenyl)propanoic acid has a molecular weight of 471.51 g/mol, XLogP of 2.72, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[6-[(4-methyl-2-pyridinyl)amino]hexanoylamino]acetyl]amino]-3-(3-nitrophenyl)propanoic acid is sourced from PubChem (CID 18518068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).