(2S)-N-[(2S)-3-(4-cyclohexylcyclohexyl)-1-[[(2S)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-4-methyl-2-[(2-morpholin-4-ylacetyl)amino]pentanamide

C42H65N5O7 — CID 155543584

IUPAC(2S)-N-[(2S)-3-(4-cyclohexylcyclohexyl)-1-[[(2S)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-4-methyl-2-[(2-morpholin-4-ylacetyl)amino]pentanamide
SMILESCC(C)C[C@H](NC(=O)CN1CCOCC1)C(=O)N[C@@H](CC1CCC(C2CCCCC2)CC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)[C@@]1(C)CO1
InChIInChI=1S/C42H65N5O7/c1-28(2)23-34(44-37(48)26-47-19-21-53-22-20-47)40(51)46-36(25-31-15-17-33(18-16-31)32-13-9-6-10-14-32)41(52)45-35(24-30-11-7-5-8-12-30)39(50)43-29(3)38(49)42(4)27-54-42/h5,7-8,11-12,28-29,31-36H,6,9-10,13-27H2,1-4H3,(H,43,50)(H,44,48)(H,45,52)(H,46,51)/t29-,31?,33?,34-,35-,36-,42+/m0/s1
InChIKeyMUNPGSOQSQLUNU-VFVTVTDWSA-N
MW752.01 g/mol
LogP3.70
Rot. Bonds18

About (2S)-N-[(2S)-3-(4-cyclohexylcyclohexyl)-1-[[(2S)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-4-methyl-2-[(2-morpholin-4-ylacetyl)amino]pentanamide

(2S)-N-[(2S)-3-(4-cyclohexylcyclohexyl)-1-[[(2S)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-4-methyl-2-[(2-morpholin-4-ylacetyl)amino]pentanamide (PubChem CID 155543584) has the molecular formula C42H65N5O7 and a molecular weight of 752.01 g/mol. Its IUPAC name is (2S)-N-[(2S)-3-(4-cyclohexylcyclohexyl)-1-[[(2S)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-4-methyl-2-[(2-morpholin-4-ylacetyl)amino]pentanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-3-(4-cyclohexylcyclohexyl)-1-[[(2S)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-4-methyl-2-[(2-morpholin-4-ylacetyl)amino]pentanamide
PubChem CID155543584
Molecular FormulaC42H65N5O7
Molecular Weight752.01 g/mol
Exact Mass751.49
IUPAC Name(2S)-N-[(2S)-3-(4-cyclohexylcyclohexyl)-1-[[(2S)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-4-methyl-2-[(2-morpholin-4-ylacetyl)amino]pentanamide
SMILESCC(C)C[C@H](NC(=O)CN1CCOCC1)C(=O)N[C@@H](CC1CCC(C2CCCCC2)CC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)[C@@]1(C)CO1
InChIInChI=1S/C42H65N5O7/c1-28(2)23-34(44-37(48)26-47-19-21-53-22-20-47)40(51)46-36(25-31-15-17-33(18-16-31)32-13-9-6-10-14-32)41(52)45-35(24-30-11-7-5-8-12-30)39(50)43-29(3)38(49)42(4)27-54-42/h5,7-8,11-12,28-29,31-36H,6,9-10,13-27H2,1-4H3,(H,43,50)(H,44,48)(H,45,52)(H,46,51)/t29-,31?,33?,34-,35-,36-,42+/m0/s1
InChIKeyMUNPGSOQSQLUNU-VFVTVTDWSA-N
XLogP3.70
TPSA158.47 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500752.01
LogP ≤ 53.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S)-N-[(2S)-3-(4-cyclohexylcyclohexyl)-1-[[(2S)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-4-methyl-2-[(2-morpholin-4-ylacetyl)amino]pentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-3-(4-cyclohexylcyclohexyl)-1-[[(2S)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-4-methyl-2-[(2-morpholin-4-ylacetyl)amino]pentanamide?
The IUPAC name of (2S)-N-[(2S)-3-(4-cyclohexylcyclohexyl)-1-[[(2S)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-4-methyl-2-[(2-morpholin-4-ylacetyl)amino]pentanamide (CID 155543584) is (2S)-N-[(2S)-3-(4-cyclohexylcyclohexyl)-1-[[(2S)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-4-methyl-2-[(2-morpholin-4-ylacetyl)amino]pentanamide.
What is the SMILES notation for (2S)-N-[(2S)-3-(4-cyclohexylcyclohexyl)-1-[[(2S)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-4-methyl-2-[(2-morpholin-4-ylacetyl)amino]pentanamide?
The canonical SMILES for (2S)-N-[(2S)-3-(4-cyclohexylcyclohexyl)-1-[[(2S)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-4-methyl-2-[(2-morpholin-4-ylacetyl)amino]pentanamide is CC(C)C[C@H](NC(=O)CN1CCOCC1)C(=O)N[C@@H](CC1CCC(C2CCCCC2)CC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)[C@@]1(C)CO1.
What is the InChIKey of (2S)-N-[(2S)-3-(4-cyclohexylcyclohexyl)-1-[[(2S)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-4-methyl-2-[(2-morpholin-4-ylacetyl)amino]pentanamide?
The InChIKey is MUNPGSOQSQLUNU-VFVTVTDWSA-N. The full InChI is InChI=1S/C42H65N5O7/c1-28(2)23-34(44-37(48)26-47-19-21-53-22-20-47)40(51)46-36(25-31-15-17-33(18-16-31)32-13-9-6-10-14-32)41(52)45-35(24-30-11-7-5-8-12-30)39(50)43-29(3)38(49)42(4)27-54-42/h5,7-8,11-12,28-29,31-36H,6,9-10,13-27H2,1-4H3,(H,43,50)(H,44,48)(H,45,52)(H,46,51)/t29-,31?,33?,34-,35-,36-,42+/m0/s1.
What are the key properties of (2S)-N-[(2S)-3-(4-cyclohexylcyclohexyl)-1-[[(2S)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-4-methyl-2-[(2-morpholin-4-ylacetyl)amino]pentanamide?
(2S)-N-[(2S)-3-(4-cyclohexylcyclohexyl)-1-[[(2S)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-4-methyl-2-[(2-morpholin-4-ylacetyl)amino]pentanamide has a molecular weight of 752.01 g/mol, XLogP of 3.70, 18 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-3-(4-cyclohexylcyclohexyl)-1-[[(2S)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-4-methyl-2-[(2-morpholin-4-ylacetyl)amino]pentanamide is sourced from PubChem (CID 155543584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).