3-[2-[10-[[1-(4-carbamoyl-3-pyridinyl)-1-oxo-3-phenylpropan-2-yl]amino]decylamino]-3-phenylpropanoyl]pyridine-4-carboxamide

C40H48N6O4 — CID 67419700

IUPAC3-[2-[10-[[1-(4-carbamoyl-3-pyridinyl)-1-oxo-3-phenylpropan-2-yl]amino]decylamino]-3-phenylpropanoyl]pyridine-4-carboxamide
SMILESNC(=O)c1ccncc1C(=O)C(Cc1ccccc1)NCCCCCCCCCCNC(Cc1ccccc1)C(=O)c1cnccc1C(N)=O
InChIInChI=1S/C40H48N6O4/c41-39(49)31-19-23-43-27-33(31)37(47)35(25-29-15-9-7-10-16-29)45-21-13-5-3-1-2-4-6-14-22-46-36(26-30-17-11-8-12-18-30)38(48)34-28-44-24-20-32(34)40(42)50/h7-12,15-20,23-24,27-28,35-36,45-46H,1-6,13-14,21-22,25-26H2,(H2,41,49)(H2,42,50)
InChIKeyPNCAWNVYBBPUPG-UHFFFAOYSA-N
MW676.86 g/mol
LogP5.26
Rot. Bonds23

About 3-[2-[10-[[1-(4-carbamoyl-3-pyridinyl)-1-oxo-3-phenylpropan-2-yl]amino]decylamino]-3-phenylpropanoyl]pyridine-4-carboxamide

3-[2-[10-[[1-(4-carbamoyl-3-pyridinyl)-1-oxo-3-phenylpropan-2-yl]amino]decylamino]-3-phenylpropanoyl]pyridine-4-carboxamide (PubChem CID 67419700) has the molecular formula C40H48N6O4 and a molecular weight of 676.86 g/mol. Its IUPAC name is 3-[2-[10-[[1-(4-carbamoyl-3-pyridinyl)-1-oxo-3-phenylpropan-2-yl]amino]decylamino]-3-phenylpropanoyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name3-[2-[10-[[1-(4-carbamoyl-3-pyridinyl)-1-oxo-3-phenylpropan-2-yl]amino]decylamino]-3-phenylpropanoyl]pyridine-4-carboxamide
PubChem CID67419700
Molecular FormulaC40H48N6O4
Molecular Weight676.86 g/mol
Exact Mass676.37
IUPAC Name3-[2-[10-[[1-(4-carbamoyl-3-pyridinyl)-1-oxo-3-phenylpropan-2-yl]amino]decylamino]-3-phenylpropanoyl]pyridine-4-carboxamide
SMILESNC(=O)c1ccncc1C(=O)C(Cc1ccccc1)NCCCCCCCCCCNC(Cc1ccccc1)C(=O)c1cnccc1C(N)=O
InChIInChI=1S/C40H48N6O4/c41-39(49)31-19-23-43-27-33(31)37(47)35(25-29-15-9-7-10-16-29)45-21-13-5-3-1-2-4-6-14-22-46-36(26-30-17-11-8-12-18-30)38(48)34-28-44-24-20-32(34)40(42)50/h7-12,15-20,23-24,27-28,35-36,45-46H,1-6,13-14,21-22,25-26H2,(H2,41,49)(H2,42,50)
InChIKeyPNCAWNVYBBPUPG-UHFFFAOYSA-N
XLogP5.26
TPSA170.16 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.86
LogP ≤ 55.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[2-[10-[[1-(4-carbamoyl-3-pyridinyl)-1-oxo-3-phenylpropan-2-yl]amino]decylamino]-3-phenylpropanoyl]pyridine-4-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

methyl 7-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]heptanoate;hydrochloride
CID 70402985
(2S)-3-phenyl-2-(propylamino)propanamide;yttrium
CID 59021356
2-(pentylamino)-3-phenylpropanoic acid;hydrate
CID 175282297
3-phenyl-2-(undec-10-enylamino)propanoic acid
CID 90830081
2-[2-[5-[[1-(2-carbamoylphenyl)-3-methyl-1-oxobutan-2-yl]amino]pentylamino]-3-methylbutanoyl]benzamide
CID 71117452
N-(1-amino-1-oxo-3-phenylpropan-2-yl)-1,6-naphthyridine-2-carboxamide
CID 73314123
3-[1-(3-hydroxypropylamino)ethyl]pyridine-4-carboxamide;dihydrochloride
CID 142243658
3-[[(2R)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]propane-1-sulfonic acid
CID 59771694
nitroso (2S)-2-(methylamino)-3-phenylpropanoate;hydrochloride
CID 174857329
2-amino-1-isoquinolin-5-yl-3-phenylpropan-1-one
CID 116552610
(2S)-3-phenyl-2-(pyridin-3-ylamino)propanoic acid;dihydrochloride
CID 141048608
(2R)-3-phenyl-2-[(2-pyridin-3-ylacetyl)amino]propanoic acid
CID 103804335

Frequently Asked Questions

What is the IUPAC name of 3-[2-[10-[[1-(4-carbamoyl-3-pyridinyl)-1-oxo-3-phenylpropan-2-yl]amino]decylamino]-3-phenylpropanoyl]pyridine-4-carboxamide?
The IUPAC name of 3-[2-[10-[[1-(4-carbamoyl-3-pyridinyl)-1-oxo-3-phenylpropan-2-yl]amino]decylamino]-3-phenylpropanoyl]pyridine-4-carboxamide (CID 67419700) is 3-[2-[10-[[1-(4-carbamoyl-3-pyridinyl)-1-oxo-3-phenylpropan-2-yl]amino]decylamino]-3-phenylpropanoyl]pyridine-4-carboxamide.
What is the SMILES notation for 3-[2-[10-[[1-(4-carbamoyl-3-pyridinyl)-1-oxo-3-phenylpropan-2-yl]amino]decylamino]-3-phenylpropanoyl]pyridine-4-carboxamide?
The canonical SMILES for 3-[2-[10-[[1-(4-carbamoyl-3-pyridinyl)-1-oxo-3-phenylpropan-2-yl]amino]decylamino]-3-phenylpropanoyl]pyridine-4-carboxamide is NC(=O)c1ccncc1C(=O)C(Cc1ccccc1)NCCCCCCCCCCNC(Cc1ccccc1)C(=O)c1cnccc1C(N)=O.
What is the InChIKey of 3-[2-[10-[[1-(4-carbamoyl-3-pyridinyl)-1-oxo-3-phenylpropan-2-yl]amino]decylamino]-3-phenylpropanoyl]pyridine-4-carboxamide?
The InChIKey is PNCAWNVYBBPUPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H48N6O4/c41-39(49)31-19-23-43-27-33(31)37(47)35(25-29-15-9-7-10-16-29)45-21-13-5-3-1-2-4-6-14-22-46-36(26-30-17-11-8-12-18-30)38(48)34-28-44-24-20-32(34)40(42)50/h7-12,15-20,23-24,27-28,35-36,45-46H,1-6,13-14,21-22,25-26H2,(H2,41,49)(H2,42,50).
What are the key properties of 3-[2-[10-[[1-(4-carbamoyl-3-pyridinyl)-1-oxo-3-phenylpropan-2-yl]amino]decylamino]-3-phenylpropanoyl]pyridine-4-carboxamide?
3-[2-[10-[[1-(4-carbamoyl-3-pyridinyl)-1-oxo-3-phenylpropan-2-yl]amino]decylamino]-3-phenylpropanoyl]pyridine-4-carboxamide has a molecular weight of 676.86 g/mol, XLogP of 5.26, 23 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[10-[[1-(4-carbamoyl-3-pyridinyl)-1-oxo-3-phenylpropan-2-yl]amino]decylamino]-3-phenylpropanoyl]pyridine-4-carboxamide is sourced from PubChem (CID 67419700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).