3-[bis(pyridin-2-ylmethyl)amino]-N-[3-[3-[bis(pyridin-2-ylmethyl)amino]propanoyl-[3-(prop-2-enoylamino)propyl]amino]propyl]-N-[3-(prop-2-enoylamino)propyl]propanamide

C45H58N10O4 — CID 167328009

IUPAC3-[bis(pyridin-2-ylmethyl)amino]-N-[3-[3-[bis(pyridin-2-ylmethyl)amino]propanoyl-[3-(prop-2-enoylamino)propyl]amino]propyl]-N-[3-(prop-2-enoylamino)propyl]propanamide
SMILESC=CC(=O)NCCCN(CCCN(CCCNC(=O)C=C)C(=O)CCN(Cc1ccccn1)Cc1ccccn1)C(=O)CCN(Cc1ccccn1)Cc1ccccn1
InChIInChI=1S/C45H58N10O4/c1-3-42(56)50-26-13-28-54(44(58)20-32-52(34-38-16-5-9-22-46-38)35-39-17-6-10-23-47-39)30-15-31-55(29-14-27-51-43(57)4-2)45(59)21-33-53(36-40-18-7-11-24-48-40)37-41-19-8-12-25-49-41/h3-12,16-19,22-25H,1-2,13-15,20-21,26-37H2,(H,50,56)(H,51,57)
InChIKeyZRPKIRYSLLEBMI-UHFFFAOYSA-N
MW803.03 g/mol
LogP4.18
Rot. Bonds28

About 3-[bis(pyridin-2-ylmethyl)amino]-N-[3-[3-[bis(pyridin-2-ylmethyl)amino]propanoyl-[3-(prop-2-enoylamino)propyl]amino]propyl]-N-[3-(prop-2-enoylamino)propyl]propanamide

3-[bis(pyridin-2-ylmethyl)amino]-N-[3-[3-[bis(pyridin-2-ylmethyl)amino]propanoyl-[3-(prop-2-enoylamino)propyl]amino]propyl]-N-[3-(prop-2-enoylamino)propyl]propanamide (PubChem CID 167328009) has the molecular formula C45H58N10O4 and a molecular weight of 803.03 g/mol. Its IUPAC name is 3-[bis(pyridin-2-ylmethyl)amino]-N-[3-[3-[bis(pyridin-2-ylmethyl)amino]propanoyl-[3-(prop-2-enoylamino)propyl]amino]propyl]-N-[3-(prop-2-enoylamino)propyl]propanamide.

Molecular Properties

Compound Name3-[bis(pyridin-2-ylmethyl)amino]-N-[3-[3-[bis(pyridin-2-ylmethyl)amino]propanoyl-[3-(prop-2-enoylamino)propyl]amino]propyl]-N-[3-(prop-2-enoylamino)propyl]propanamide
PubChem CID167328009
Molecular FormulaC45H58N10O4
Molecular Weight803.03 g/mol
Exact Mass802.46
IUPAC Name3-[bis(pyridin-2-ylmethyl)amino]-N-[3-[3-[bis(pyridin-2-ylmethyl)amino]propanoyl-[3-(prop-2-enoylamino)propyl]amino]propyl]-N-[3-(prop-2-enoylamino)propyl]propanamide
SMILESC=CC(=O)NCCCN(CCCN(CCCNC(=O)C=C)C(=O)CCN(Cc1ccccn1)Cc1ccccn1)C(=O)CCN(Cc1ccccn1)Cc1ccccn1
InChIInChI=1S/C45H58N10O4/c1-3-42(56)50-26-13-28-54(44(58)20-32-52(34-38-16-5-9-22-46-38)35-39-17-6-10-23-47-39)30-15-31-55(29-14-27-51-43(57)4-2)45(59)21-33-53(36-40-18-7-11-24-48-40)37-41-19-8-12-25-49-41/h3-12,16-19,22-25H,1-2,13-15,20-21,26-37H2,(H,50,56)(H,51,57)
InChIKeyZRPKIRYSLLEBMI-UHFFFAOYSA-N
XLogP4.18
TPSA156.86 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds28
Heavy Atoms59
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500803.03
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[bis(pyridin-2-ylmethyl)amino]-N-[3-[3-[bis(pyridin-2-ylmethyl)amino]propanoyl-[3-(prop-2-enoylamino)propyl]amino]propyl]-N-[3-(prop-2-enoylamino)propyl]propanamide with MolForge

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Related Compounds

3-[bis(pyridin-2-ylmethyl)amino]-N-octadecylpropanamide
CID 10885861
6-[[[3-[bis(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]-(pyridin-2-ylmethyl)amino]methyl]-N-[2-(prop-2-enoylamino)ethyl]pyridine-3-carboxamide
CID 59307246
8-[bis(pyridin-2-ylmethyl)amino]octanoic acid
CID 67061848
methyl 6-[bis(pyridin-2-ylmethyl)amino]hexanoate
CID 138976785
3-[[2-(diethylamino)-2-oxoethyl]-(pyridin-2-ylmethyl)amino]propanoic acid
CID 82327071
3-[ethyl(pyridin-2-ylmethyl)amino]propanoic acid
CID 61010631
3-[[4-(dimethylamino)-6-(hydroxymethyl)-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]-N-octadecylpropanamide
CID 11114644
N-[2-[bis(pyridin-2-ylmethyl)amino]ethyl]thiophene-2-carboxamide
CID 46961978
N-(2-hydroxyethyl)-N-prop-2-enyl-3-pyridin-2-ylpropanamide
CID 113340650
3-[[4-(dimethylamino)-6-(hydroxymethyl)-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]propanoic acid
CID 10969990
N-[3-(prop-2-enoylamino)propyl]-6-pyridin-2-ylpyridine-3-carboxamide
CID 175378165
3-[acetyl(pyridin-2-ylmethyl)amino]-N-prop-2-enylpropanamide
CID 113120148

Frequently Asked Questions

What is the IUPAC name of 3-[bis(pyridin-2-ylmethyl)amino]-N-[3-[3-[bis(pyridin-2-ylmethyl)amino]propanoyl-[3-(prop-2-enoylamino)propyl]amino]propyl]-N-[3-(prop-2-enoylamino)propyl]propanamide?
The IUPAC name of 3-[bis(pyridin-2-ylmethyl)amino]-N-[3-[3-[bis(pyridin-2-ylmethyl)amino]propanoyl-[3-(prop-2-enoylamino)propyl]amino]propyl]-N-[3-(prop-2-enoylamino)propyl]propanamide (CID 167328009) is 3-[bis(pyridin-2-ylmethyl)amino]-N-[3-[3-[bis(pyridin-2-ylmethyl)amino]propanoyl-[3-(prop-2-enoylamino)propyl]amino]propyl]-N-[3-(prop-2-enoylamino)propyl]propanamide.
What is the SMILES notation for 3-[bis(pyridin-2-ylmethyl)amino]-N-[3-[3-[bis(pyridin-2-ylmethyl)amino]propanoyl-[3-(prop-2-enoylamino)propyl]amino]propyl]-N-[3-(prop-2-enoylamino)propyl]propanamide?
The canonical SMILES for 3-[bis(pyridin-2-ylmethyl)amino]-N-[3-[3-[bis(pyridin-2-ylmethyl)amino]propanoyl-[3-(prop-2-enoylamino)propyl]amino]propyl]-N-[3-(prop-2-enoylamino)propyl]propanamide is C=CC(=O)NCCCN(CCCN(CCCNC(=O)C=C)C(=O)CCN(Cc1ccccn1)Cc1ccccn1)C(=O)CCN(Cc1ccccn1)Cc1ccccn1.
What is the InChIKey of 3-[bis(pyridin-2-ylmethyl)amino]-N-[3-[3-[bis(pyridin-2-ylmethyl)amino]propanoyl-[3-(prop-2-enoylamino)propyl]amino]propyl]-N-[3-(prop-2-enoylamino)propyl]propanamide?
The InChIKey is ZRPKIRYSLLEBMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H58N10O4/c1-3-42(56)50-26-13-28-54(44(58)20-32-52(34-38-16-5-9-22-46-38)35-39-17-6-10-23-47-39)30-15-31-55(29-14-27-51-43(57)4-2)45(59)21-33-53(36-40-18-7-11-24-48-40)37-41-19-8-12-25-49-41/h3-12,16-19,22-25H,1-2,13-15,20-21,26-37H2,(H,50,56)(H,51,57).
What are the key properties of 3-[bis(pyridin-2-ylmethyl)amino]-N-[3-[3-[bis(pyridin-2-ylmethyl)amino]propanoyl-[3-(prop-2-enoylamino)propyl]amino]propyl]-N-[3-(prop-2-enoylamino)propyl]propanamide?
3-[bis(pyridin-2-ylmethyl)amino]-N-[3-[3-[bis(pyridin-2-ylmethyl)amino]propanoyl-[3-(prop-2-enoylamino)propyl]amino]propyl]-N-[3-(prop-2-enoylamino)propyl]propanamide has a molecular weight of 803.03 g/mol, XLogP of 4.18, 28 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(pyridin-2-ylmethyl)amino]-N-[3-[3-[bis(pyridin-2-ylmethyl)amino]propanoyl-[3-(prop-2-enoylamino)propyl]amino]propyl]-N-[3-(prop-2-enoylamino)propyl]propanamide is sourced from PubChem (CID 167328009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).