3-[4-methoxy-3-[5-[3-[[1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]amino]-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]-3-oxopropyl]-3-pyridinyl]phenyl]-N-[2-(2-methyloxiran-2-yl)-2-oxo-1-phenylethyl]-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]propanamide

C59H73N9O13 — CID 138474488

IUPAC3-[4-methoxy-3-[5-[3-[[1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]amino]-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]-3-oxopropyl]-3-pyridinyl]phenyl]-N-[2-(2-methyloxiran-2-yl)-2-oxo-1-phenylethyl]-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]propanamide
SMILESCOc1ccc(CC(NC(=O)C(C)NC(=O)CN2CCOCC2)C(=O)NC(C(=O)C2(C)CO2)c2ccccc2)cc1-c1cncc(CC(NC(=O)C(C)NC(=O)CN2CCOCC2)C(=O)NC(Cc2ccccc2)C(=O)C2(C)CO2)c1
InChIInChI=1S/C59H73N9O13/c1-37(61-49(69)33-67-18-22-78-23-19-67)54(73)64-46(57(76)66-51(42-14-10-7-11-15-42)53(72)59(4)36-81-59)29-40-16-17-48(77-5)44(27-40)43-26-41(31-60-32-43)30-47(65-55(74)38(2)62-50(70)34-68-20-24-79-25-21-68)56(75)63-45(52(71)58(3)35-80-58)28-39-12-8-6-9-13-39/h6-17,26-27,31-32,37-38,45-47,51H,18-25,28-30,33-36H2,1-5H3,(H,61,69)(H,62,70)(H,63,75)(H,64,73)(H,65,74)(H,66,76)
InChIKeyRJYCBZIVVCQXHB-UHFFFAOYSA-N
MW1116.28 g/mol
LogP0.79
Rot. Bonds27

About 3-[4-methoxy-3-[5-[3-[[1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]amino]-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]-3-oxopropyl]-3-pyridinyl]phenyl]-N-[2-(2-methyloxiran-2-yl)-2-oxo-1-phenylethyl]-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]propanamide

3-[4-methoxy-3-[5-[3-[[1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]amino]-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]-3-oxopropyl]-3-pyridinyl]phenyl]-N-[2-(2-methyloxiran-2-yl)-2-oxo-1-phenylethyl]-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]propanamide (PubChem CID 138474488) has the molecular formula C59H73N9O13 and a molecular weight of 1116.28 g/mol. Its IUPAC name is 3-[4-methoxy-3-[5-[3-[[1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]amino]-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]-3-oxopropyl]-3-pyridinyl]phenyl]-N-[2-(2-methyloxiran-2-yl)-2-oxo-1-phenylethyl]-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]propanamide.

Molecular Properties

Compound Name3-[4-methoxy-3-[5-[3-[[1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]amino]-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]-3-oxopropyl]-3-pyridinyl]phenyl]-N-[2-(2-methyloxiran-2-yl)-2-oxo-1-phenylethyl]-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]propanamide
PubChem CID138474488
Molecular FormulaC59H73N9O13
Molecular Weight1116.28 g/mol
Exact Mass1115.53
IUPAC Name3-[4-methoxy-3-[5-[3-[[1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]amino]-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]-3-oxopropyl]-3-pyridinyl]phenyl]-N-[2-(2-methyloxiran-2-yl)-2-oxo-1-phenylethyl]-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]propanamide
SMILESCOc1ccc(CC(NC(=O)C(C)NC(=O)CN2CCOCC2)C(=O)NC(C(=O)C2(C)CO2)c2ccccc2)cc1-c1cncc(CC(NC(=O)C(C)NC(=O)CN2CCOCC2)C(=O)NC(Cc2ccccc2)C(=O)C2(C)CO2)c1
InChIInChI=1S/C59H73N9O13/c1-37(61-49(69)33-67-18-22-78-23-19-67)54(73)64-46(57(76)66-51(42-14-10-7-11-15-42)53(72)59(4)36-81-59)29-40-16-17-48(77-5)44(27-40)43-26-41(31-60-32-43)30-47(65-55(74)38(2)62-50(70)34-68-20-24-79-25-21-68)56(75)63-45(52(71)58(3)35-80-58)28-39-12-8-6-9-13-39/h6-17,26-27,31-32,37-38,45-47,51H,18-25,28-30,33-36H2,1-5H3,(H,61,69)(H,62,70)(H,63,75)(H,64,73)(H,65,74)(H,66,76)
InChIKeyRJYCBZIVVCQXHB-UHFFFAOYSA-N
XLogP0.79
TPSA280.86 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds27
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001116.28
LogP ≤ 50.79
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 3-[4-methoxy-3-[5-[3-[[1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]amino]-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]-3-oxopropyl]-3-pyridinyl]phenyl]-N-[2-(2-methyloxiran-2-yl)-2-oxo-1-phenylethyl]-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-methoxy-3-[5-[3-[[1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]amino]-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]-3-oxopropyl]-3-pyridinyl]phenyl]-N-[2-(2-methyloxiran-2-yl)-2-oxo-1-phenylethyl]-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]propanamide?
The IUPAC name of 3-[4-methoxy-3-[5-[3-[[1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]amino]-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]-3-oxopropyl]-3-pyridinyl]phenyl]-N-[2-(2-methyloxiran-2-yl)-2-oxo-1-phenylethyl]-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]propanamide (CID 138474488) is 3-[4-methoxy-3-[5-[3-[[1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]amino]-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]-3-oxopropyl]-3-pyridinyl]phenyl]-N-[2-(2-methyloxiran-2-yl)-2-oxo-1-phenylethyl]-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]propanamide.
What is the SMILES notation for 3-[4-methoxy-3-[5-[3-[[1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]amino]-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]-3-oxopropyl]-3-pyridinyl]phenyl]-N-[2-(2-methyloxiran-2-yl)-2-oxo-1-phenylethyl]-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]propanamide?
The canonical SMILES for 3-[4-methoxy-3-[5-[3-[[1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]amino]-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]-3-oxopropyl]-3-pyridinyl]phenyl]-N-[2-(2-methyloxiran-2-yl)-2-oxo-1-phenylethyl]-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]propanamide is COc1ccc(CC(NC(=O)C(C)NC(=O)CN2CCOCC2)C(=O)NC(C(=O)C2(C)CO2)c2ccccc2)cc1-c1cncc(CC(NC(=O)C(C)NC(=O)CN2CCOCC2)C(=O)NC(Cc2ccccc2)C(=O)C2(C)CO2)c1.
What is the InChIKey of 3-[4-methoxy-3-[5-[3-[[1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]amino]-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]-3-oxopropyl]-3-pyridinyl]phenyl]-N-[2-(2-methyloxiran-2-yl)-2-oxo-1-phenylethyl]-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]propanamide?
The InChIKey is RJYCBZIVVCQXHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H73N9O13/c1-37(61-49(69)33-67-18-22-78-23-19-67)54(73)64-46(57(76)66-51(42-14-10-7-11-15-42)53(72)59(4)36-81-59)29-40-16-17-48(77-5)44(27-40)43-26-41(31-60-32-43)30-47(65-55(74)38(2)62-50(70)34-68-20-24-79-25-21-68)56(75)63-45(52(71)58(3)35-80-58)28-39-12-8-6-9-13-39/h6-17,26-27,31-32,37-38,45-47,51H,18-25,28-30,33-36H2,1-5H3,(H,61,69)(H,62,70)(H,63,75)(H,64,73)(H,65,74)(H,66,76).
What are the key properties of 3-[4-methoxy-3-[5-[3-[[1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]amino]-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]-3-oxopropyl]-3-pyridinyl]phenyl]-N-[2-(2-methyloxiran-2-yl)-2-oxo-1-phenylethyl]-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]propanamide?
3-[4-methoxy-3-[5-[3-[[1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]amino]-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]-3-oxopropyl]-3-pyridinyl]phenyl]-N-[2-(2-methyloxiran-2-yl)-2-oxo-1-phenylethyl]-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]propanamide has a molecular weight of 1116.28 g/mol, XLogP of 0.79, 27 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methoxy-3-[5-[3-[[1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]amino]-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]-3-oxopropyl]-3-pyridinyl]phenyl]-N-[2-(2-methyloxiran-2-yl)-2-oxo-1-phenylethyl]-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]propanamide is sourced from PubChem (CID 138474488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).