2-N-methyl-5-N-[(3R,4S)-4-[[6-[3-[4-[methyl-(6-oxo-1-phenylmethoxypyridine-2-carbonyl)amino]butyl-(6-oxo-1-phenylmethoxypyridine-2-carbonyl)amino]propylcarbamoyl]-2-oxo-1-phenylmethoxypyridine-3-carbonyl]amino]oxolan-3-yl]-6-oxo-1-phenylmethoxypyridine-2,5-dicarboxamide

C67H68N10O15 — CID 155445612

IUPAC2-N-methyl-5-N-[(3R,4S)-4-[[6-[3-[4-[methyl-(6-oxo-1-phenylmethoxypyridine-2-carbonyl)amino]butyl-(6-oxo-1-phenylmethoxypyridine-2-carbonyl)amino]propylcarbamoyl]-2-oxo-1-phenylmethoxypyridine-3-carbonyl]amino]oxolan-3-yl]-6-oxo-1-phenylmethoxypyridine-2,5-dicarboxamide
SMILESCNC(=O)c1ccc(C(=O)N[C@H]2COC[C@H]2NC(=O)c2ccc(C(=O)NCCCN(CCCCN(C)C(=O)c3cccc(=O)n3OCc3ccccc3)C(=O)c3cccc(=O)n3OCc3ccccc3)n(OCc3ccccc3)c2=O)c(=O)n1OCc1ccccc1
InChIInChI=1S/C67H68N10O15/c1-68-62(82)54-34-32-50(64(84)76(54)91-42-48-24-11-5-12-25-48)60(80)70-52-44-88-45-53(52)71-61(81)51-33-35-55(77(65(51)85)92-43-49-26-13-6-14-27-49)63(83)69-36-19-39-73(67(87)57-29-18-31-59(79)75(57)90-41-47-22-9-4-10-23-47)38-16-15-37-72(2)66(86)56-28-17-30-58(78)74(56)89-40-46-20-7-3-8-21-46/h3-14,17-18,20-35,52-53H,15-16,19,36-45H2,1-2H3,(H,68,82)(H,69,83)(H,70,80)(H,71,81)/t52-,53+/m0/s1
InChIKeyFLWIUGJALZRRBZ-SSGPOVAZSA-N
MW1253.34 g/mol
LogP2.95
Rot. Bonds29

About 2-N-methyl-5-N-[(3R,4S)-4-[[6-[3-[4-[methyl-(6-oxo-1-phenylmethoxypyridine-2-carbonyl)amino]butyl-(6-oxo-1-phenylmethoxypyridine-2-carbonyl)amino]propylcarbamoyl]-2-oxo-1-phenylmethoxypyridine-3-carbonyl]amino]oxolan-3-yl]-6-oxo-1-phenylmethoxypyridine-2,5-dicarboxamide

2-N-methyl-5-N-[(3R,4S)-4-[[6-[3-[4-[methyl-(6-oxo-1-phenylmethoxypyridine-2-carbonyl)amino]butyl-(6-oxo-1-phenylmethoxypyridine-2-carbonyl)amino]propylcarbamoyl]-2-oxo-1-phenylmethoxypyridine-3-carbonyl]amino]oxolan-3-yl]-6-oxo-1-phenylmethoxypyridine-2,5-dicarboxamide (PubChem CID 155445612) has the molecular formula C67H68N10O15 and a molecular weight of 1253.34 g/mol. Its IUPAC name is 2-N-methyl-5-N-[(3R,4S)-4-[[6-[3-[4-[methyl-(6-oxo-1-phenylmethoxypyridine-2-carbonyl)amino]butyl-(6-oxo-1-phenylmethoxypyridine-2-carbonyl)amino]propylcarbamoyl]-2-oxo-1-phenylmethoxypyridine-3-carbonyl]amino]oxolan-3-yl]-6-oxo-1-phenylmethoxypyridine-2,5-dicarboxamide.

Molecular Properties

Compound Name2-N-methyl-5-N-[(3R,4S)-4-[[6-[3-[4-[methyl-(6-oxo-1-phenylmethoxypyridine-2-carbonyl)amino]butyl-(6-oxo-1-phenylmethoxypyridine-2-carbonyl)amino]propylcarbamoyl]-2-oxo-1-phenylmethoxypyridine-3-carbonyl]amino]oxolan-3-yl]-6-oxo-1-phenylmethoxypyridine-2,5-dicarboxamide
PubChem CID155445612
Molecular FormulaC67H68N10O15
Molecular Weight1253.34 g/mol
Exact Mass1252.49
IUPAC Name2-N-methyl-5-N-[(3R,4S)-4-[[6-[3-[4-[methyl-(6-oxo-1-phenylmethoxypyridine-2-carbonyl)amino]butyl-(6-oxo-1-phenylmethoxypyridine-2-carbonyl)amino]propylcarbamoyl]-2-oxo-1-phenylmethoxypyridine-3-carbonyl]amino]oxolan-3-yl]-6-oxo-1-phenylmethoxypyridine-2,5-dicarboxamide
SMILESCNC(=O)c1ccc(C(=O)N[C@H]2COC[C@H]2NC(=O)c2ccc(C(=O)NCCCN(CCCCN(C)C(=O)c3cccc(=O)n3OCc3ccccc3)C(=O)c3cccc(=O)n3OCc3ccccc3)n(OCc3ccccc3)c2=O)c(=O)n1OCc1ccccc1
InChIInChI=1S/C67H68N10O15/c1-68-62(82)54-34-32-50(64(84)76(54)91-42-48-24-11-5-12-25-48)60(80)70-52-44-88-45-53(52)71-61(81)51-33-35-55(77(65(51)85)92-43-49-26-13-6-14-27-49)63(83)69-36-19-39-73(67(87)57-29-18-31-59(79)75(57)90-41-47-22-9-4-10-23-47)38-16-15-37-72(2)66(86)56-28-17-30-58(78)74(56)89-40-46-20-7-3-8-21-46/h3-14,17-18,20-35,52-53H,15-16,19,36-45H2,1-2H3,(H,68,82)(H,69,83)(H,70,80)(H,71,81)/t52-,53+/m0/s1
InChIKeyFLWIUGJALZRRBZ-SSGPOVAZSA-N
XLogP2.95
TPSA291.17 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds29
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001253.34
LogP ≤ 52.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 2-N-methyl-5-N-[(3R,4S)-4-[[6-[3-[4-[methyl-(6-oxo-1-phenylmethoxypyridine-2-carbonyl)amino]butyl-(6-oxo-1-phenylmethoxypyridine-2-carbonyl)amino]propylcarbamoyl]-2-oxo-1-phenylmethoxypyridine-3-carbonyl]amino]oxolan-3-yl]-6-oxo-1-phenylmethoxypyridine-2,5-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-N-methyl-5-N-[(3R,4S)-4-[[6-[3-[4-[methyl-(6-oxo-1-phenylmethoxypyridine-2-carbonyl)amino]butyl-(6-oxo-1-phenylmethoxypyridine-2-carbonyl)amino]propylcarbamoyl]-2-oxo-1-phenylmethoxypyridine-3-carbonyl]amino]oxolan-3-yl]-6-oxo-1-phenylmethoxypyridine-2,5-dicarboxamide?
The IUPAC name of 2-N-methyl-5-N-[(3R,4S)-4-[[6-[3-[4-[methyl-(6-oxo-1-phenylmethoxypyridine-2-carbonyl)amino]butyl-(6-oxo-1-phenylmethoxypyridine-2-carbonyl)amino]propylcarbamoyl]-2-oxo-1-phenylmethoxypyridine-3-carbonyl]amino]oxolan-3-yl]-6-oxo-1-phenylmethoxypyridine-2,5-dicarboxamide (CID 155445612) is 2-N-methyl-5-N-[(3R,4S)-4-[[6-[3-[4-[methyl-(6-oxo-1-phenylmethoxypyridine-2-carbonyl)amino]butyl-(6-oxo-1-phenylmethoxypyridine-2-carbonyl)amino]propylcarbamoyl]-2-oxo-1-phenylmethoxypyridine-3-carbonyl]amino]oxolan-3-yl]-6-oxo-1-phenylmethoxypyridine-2,5-dicarboxamide.
What is the SMILES notation for 2-N-methyl-5-N-[(3R,4S)-4-[[6-[3-[4-[methyl-(6-oxo-1-phenylmethoxypyridine-2-carbonyl)amino]butyl-(6-oxo-1-phenylmethoxypyridine-2-carbonyl)amino]propylcarbamoyl]-2-oxo-1-phenylmethoxypyridine-3-carbonyl]amino]oxolan-3-yl]-6-oxo-1-phenylmethoxypyridine-2,5-dicarboxamide?
The canonical SMILES for 2-N-methyl-5-N-[(3R,4S)-4-[[6-[3-[4-[methyl-(6-oxo-1-phenylmethoxypyridine-2-carbonyl)amino]butyl-(6-oxo-1-phenylmethoxypyridine-2-carbonyl)amino]propylcarbamoyl]-2-oxo-1-phenylmethoxypyridine-3-carbonyl]amino]oxolan-3-yl]-6-oxo-1-phenylmethoxypyridine-2,5-dicarboxamide is CNC(=O)c1ccc(C(=O)N[C@H]2COC[C@H]2NC(=O)c2ccc(C(=O)NCCCN(CCCCN(C)C(=O)c3cccc(=O)n3OCc3ccccc3)C(=O)c3cccc(=O)n3OCc3ccccc3)n(OCc3ccccc3)c2=O)c(=O)n1OCc1ccccc1.
What is the InChIKey of 2-N-methyl-5-N-[(3R,4S)-4-[[6-[3-[4-[methyl-(6-oxo-1-phenylmethoxypyridine-2-carbonyl)amino]butyl-(6-oxo-1-phenylmethoxypyridine-2-carbonyl)amino]propylcarbamoyl]-2-oxo-1-phenylmethoxypyridine-3-carbonyl]amino]oxolan-3-yl]-6-oxo-1-phenylmethoxypyridine-2,5-dicarboxamide?
The InChIKey is FLWIUGJALZRRBZ-SSGPOVAZSA-N. The full InChI is InChI=1S/C67H68N10O15/c1-68-62(82)54-34-32-50(64(84)76(54)91-42-48-24-11-5-12-25-48)60(80)70-52-44-88-45-53(52)71-61(81)51-33-35-55(77(65(51)85)92-43-49-26-13-6-14-27-49)63(83)69-36-19-39-73(67(87)57-29-18-31-59(79)75(57)90-41-47-22-9-4-10-23-47)38-16-15-37-72(2)66(86)56-28-17-30-58(78)74(56)89-40-46-20-7-3-8-21-46/h3-14,17-18,20-35,52-53H,15-16,19,36-45H2,1-2H3,(H,68,82)(H,69,83)(H,70,80)(H,71,81)/t52-,53+/m0/s1.
What are the key properties of 2-N-methyl-5-N-[(3R,4S)-4-[[6-[3-[4-[methyl-(6-oxo-1-phenylmethoxypyridine-2-carbonyl)amino]butyl-(6-oxo-1-phenylmethoxypyridine-2-carbonyl)amino]propylcarbamoyl]-2-oxo-1-phenylmethoxypyridine-3-carbonyl]amino]oxolan-3-yl]-6-oxo-1-phenylmethoxypyridine-2,5-dicarboxamide?
2-N-methyl-5-N-[(3R,4S)-4-[[6-[3-[4-[methyl-(6-oxo-1-phenylmethoxypyridine-2-carbonyl)amino]butyl-(6-oxo-1-phenylmethoxypyridine-2-carbonyl)amino]propylcarbamoyl]-2-oxo-1-phenylmethoxypyridine-3-carbonyl]amino]oxolan-3-yl]-6-oxo-1-phenylmethoxypyridine-2,5-dicarboxamide has a molecular weight of 1253.34 g/mol, XLogP of 2.95, 29 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-methyl-5-N-[(3R,4S)-4-[[6-[3-[4-[methyl-(6-oxo-1-phenylmethoxypyridine-2-carbonyl)amino]butyl-(6-oxo-1-phenylmethoxypyridine-2-carbonyl)amino]propylcarbamoyl]-2-oxo-1-phenylmethoxypyridine-3-carbonyl]amino]oxolan-3-yl]-6-oxo-1-phenylmethoxypyridine-2,5-dicarboxamide is sourced from PubChem (CID 155445612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).