(2S)-2-[[(2S)-3-hydroxy-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-3-(4-methoxyphenyl)-N-[(2S)-1-[(2R)-2-[[4-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]morpholin-2-yl]methyl]oxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]propanamide

C60H75N9O14 — CID 138501599

IUPAC(2S)-2-[[(2S)-3-hydroxy-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-3-(4-methoxyphenyl)-N-[(2S)-1-[(2R)-2-[[4-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]morpholin-2-yl]methyl]oxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]propanamide
SMILESCOc1ccc(C[C@H](NC(=O)[C@H](CO)NC(=O)CN2CCOCC2)C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@@]2(CC3CN(CC(=O)N[C@@H](C)C(=O)N[C@@H](Cc4cccnc4)C(=O)N[C@@H](Cc4ccccc4)C(=O)[C@@]4(C)CO4)CCO3)CO2)cc1
InChIInChI=1S/C60H75N9O14/c1-39(55(75)66-49(30-43-15-10-20-61-32-43)57(77)64-46(53(73)59(2)37-82-59)27-40-11-6-4-7-12-40)62-51(71)35-69-23-26-81-45(33-69)31-60(38-83-60)54(74)47(28-41-13-8-5-9-14-41)65-56(76)48(29-42-16-18-44(79-3)19-17-42)67-58(78)50(36-70)63-52(72)34-68-21-24-80-25-22-68/h4-20,32,39,45-50,70H,21-31,33-38H2,1-3H3,(H,62,71)(H,63,72)(H,64,77)(H,65,76)(H,66,75)(H,67,78)/t39-,45?,46-,47-,48-,49-,50-,59+,60+/m0/s1
InChIKeyGEVAHLPZCNFJCI-AMAJTNAMSA-N
MW1146.31 g/mol
LogP-0.60
Rot. Bonds30

About (2S)-2-[[(2S)-3-hydroxy-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-3-(4-methoxyphenyl)-N-[(2S)-1-[(2R)-2-[[4-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]morpholin-2-yl]methyl]oxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]propanamide

(2S)-2-[[(2S)-3-hydroxy-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-3-(4-methoxyphenyl)-N-[(2S)-1-[(2R)-2-[[4-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]morpholin-2-yl]methyl]oxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]propanamide (PubChem CID 138501599) has the molecular formula C60H75N9O14 and a molecular weight of 1146.31 g/mol. Its IUPAC name is (2S)-2-[[(2S)-3-hydroxy-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-3-(4-methoxyphenyl)-N-[(2S)-1-[(2R)-2-[[4-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]morpholin-2-yl]methyl]oxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-3-hydroxy-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-3-(4-methoxyphenyl)-N-[(2S)-1-[(2R)-2-[[4-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]morpholin-2-yl]methyl]oxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]propanamide
PubChem CID138501599
Molecular FormulaC60H75N9O14
Molecular Weight1146.31 g/mol
Exact Mass1145.54
IUPAC Name(2S)-2-[[(2S)-3-hydroxy-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-3-(4-methoxyphenyl)-N-[(2S)-1-[(2R)-2-[[4-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]morpholin-2-yl]methyl]oxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]propanamide
SMILESCOc1ccc(C[C@H](NC(=O)[C@H](CO)NC(=O)CN2CCOCC2)C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@@]2(CC3CN(CC(=O)N[C@@H](C)C(=O)N[C@@H](Cc4cccnc4)C(=O)N[C@@H](Cc4ccccc4)C(=O)[C@@]4(C)CO4)CCO3)CO2)cc1
InChIInChI=1S/C60H75N9O14/c1-39(55(75)66-49(30-43-15-10-20-61-32-43)57(77)64-46(53(73)59(2)37-82-59)27-40-11-6-4-7-12-40)62-51(71)35-69-23-26-81-45(33-69)31-60(38-83-60)54(74)47(28-41-13-8-5-9-14-41)65-56(76)48(29-42-16-18-44(79-3)19-17-42)67-58(78)50(36-70)63-52(72)34-68-21-24-80-25-22-68/h4-20,32,39,45-50,70H,21-31,33-38H2,1-3H3,(H,62,71)(H,63,72)(H,64,77)(H,65,76)(H,66,75)(H,67,78)/t39-,45?,46-,47-,48-,49-,50-,59+,60+/m0/s1
InChIKeyGEVAHLPZCNFJCI-AMAJTNAMSA-N
XLogP-0.60
TPSA301.09 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds30
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001146.31
LogP ≤ 5-0.60
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(2S)-3-hydroxy-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-3-(4-methoxyphenyl)-N-[(2S)-1-[(2R)-2-[[4-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]morpholin-2-yl]methyl]oxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-3-hydroxy-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-3-(4-methoxyphenyl)-N-[(2S)-1-[(2R)-2-[[4-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]morpholin-2-yl]methyl]oxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]propanamide?
The IUPAC name of (2S)-2-[[(2S)-3-hydroxy-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-3-(4-methoxyphenyl)-N-[(2S)-1-[(2R)-2-[[4-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]morpholin-2-yl]methyl]oxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]propanamide (CID 138501599) is (2S)-2-[[(2S)-3-hydroxy-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-3-(4-methoxyphenyl)-N-[(2S)-1-[(2R)-2-[[4-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]morpholin-2-yl]methyl]oxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]propanamide.
What is the SMILES notation for (2S)-2-[[(2S)-3-hydroxy-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-3-(4-methoxyphenyl)-N-[(2S)-1-[(2R)-2-[[4-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]morpholin-2-yl]methyl]oxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]propanamide?
The canonical SMILES for (2S)-2-[[(2S)-3-hydroxy-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-3-(4-methoxyphenyl)-N-[(2S)-1-[(2R)-2-[[4-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]morpholin-2-yl]methyl]oxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]propanamide is COc1ccc(C[C@H](NC(=O)[C@H](CO)NC(=O)CN2CCOCC2)C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@@]2(CC3CN(CC(=O)N[C@@H](C)C(=O)N[C@@H](Cc4cccnc4)C(=O)N[C@@H](Cc4ccccc4)C(=O)[C@@]4(C)CO4)CCO3)CO2)cc1.
What is the InChIKey of (2S)-2-[[(2S)-3-hydroxy-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-3-(4-methoxyphenyl)-N-[(2S)-1-[(2R)-2-[[4-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]morpholin-2-yl]methyl]oxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]propanamide?
The InChIKey is GEVAHLPZCNFJCI-AMAJTNAMSA-N. The full InChI is InChI=1S/C60H75N9O14/c1-39(55(75)66-49(30-43-15-10-20-61-32-43)57(77)64-46(53(73)59(2)37-82-59)27-40-11-6-4-7-12-40)62-51(71)35-69-23-26-81-45(33-69)31-60(38-83-60)54(74)47(28-41-13-8-5-9-14-41)65-56(76)48(29-42-16-18-44(79-3)19-17-42)67-58(78)50(36-70)63-52(72)34-68-21-24-80-25-22-68/h4-20,32,39,45-50,70H,21-31,33-38H2,1-3H3,(H,62,71)(H,63,72)(H,64,77)(H,65,76)(H,66,75)(H,67,78)/t39-,45?,46-,47-,48-,49-,50-,59+,60+/m0/s1.
What are the key properties of (2S)-2-[[(2S)-3-hydroxy-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-3-(4-methoxyphenyl)-N-[(2S)-1-[(2R)-2-[[4-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]morpholin-2-yl]methyl]oxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]propanamide?
(2S)-2-[[(2S)-3-hydroxy-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-3-(4-methoxyphenyl)-N-[(2S)-1-[(2R)-2-[[4-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]morpholin-2-yl]methyl]oxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]propanamide has a molecular weight of 1146.31 g/mol, XLogP of -0.60, 30 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-3-hydroxy-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-3-(4-methoxyphenyl)-N-[(2S)-1-[(2R)-2-[[4-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]morpholin-2-yl]methyl]oxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]propanamide is sourced from PubChem (CID 138501599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).