(2R)-N-[(2R)-6-amino-1-morpholin-4-yl-1-oxohexan-2-yl]-4-methyl-2-[[(2R)-3-phenyl-2-[[2-[[(1S,2R)-2-phenylcyclopropyl]amino]acetyl]amino]propanoyl]amino]pentanamide

C36H52N6O5 — CID 138520730

IUPAC(2R)-N-[(2R)-6-amino-1-morpholin-4-yl-1-oxohexan-2-yl]-4-methyl-2-[[(2R)-3-phenyl-2-[[2-[[(1S,2R)-2-phenylcyclopropyl]amino]acetyl]amino]propanoyl]amino]pentanamide
SMILESCC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)CN[C@H]1C[C@@H]1c1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N1CCOCC1
InChIInChI=1S/C36H52N6O5/c1-25(2)21-31(34(44)40-29(15-9-10-16-37)36(46)42-17-19-47-20-18-42)41-35(45)32(22-26-11-5-3-6-12-26)39-33(43)24-38-30-23-28(30)27-13-7-4-8-14-27/h3-8,11-14,25,28-32,38H,9-10,15-24,37H2,1-2H3,(H,39,43)(H,40,44)(H,41,45)/t28-,29-,30+,31-,32-/m1/s1
InChIKeyQOJYYMJQSCNIGX-HXBJCGEWSA-N
MW648.85 g/mol
LogP1.86
Rot. Bonds18

About (2R)-N-[(2R)-6-amino-1-morpholin-4-yl-1-oxohexan-2-yl]-4-methyl-2-[[(2R)-3-phenyl-2-[[2-[[(1S,2R)-2-phenylcyclopropyl]amino]acetyl]amino]propanoyl]amino]pentanamide

(2R)-N-[(2R)-6-amino-1-morpholin-4-yl-1-oxohexan-2-yl]-4-methyl-2-[[(2R)-3-phenyl-2-[[2-[[(1S,2R)-2-phenylcyclopropyl]amino]acetyl]amino]propanoyl]amino]pentanamide (PubChem CID 138520730) has the molecular formula C36H52N6O5 and a molecular weight of 648.85 g/mol. Its IUPAC name is (2R)-N-[(2R)-6-amino-1-morpholin-4-yl-1-oxohexan-2-yl]-4-methyl-2-[[(2R)-3-phenyl-2-[[2-[[(1S,2R)-2-phenylcyclopropyl]amino]acetyl]amino]propanoyl]amino]pentanamide.

Molecular Properties

Compound Name(2R)-N-[(2R)-6-amino-1-morpholin-4-yl-1-oxohexan-2-yl]-4-methyl-2-[[(2R)-3-phenyl-2-[[2-[[(1S,2R)-2-phenylcyclopropyl]amino]acetyl]amino]propanoyl]amino]pentanamide
PubChem CID138520730
Molecular FormulaC36H52N6O5
Molecular Weight648.85 g/mol
Exact Mass648.40
IUPAC Name(2R)-N-[(2R)-6-amino-1-morpholin-4-yl-1-oxohexan-2-yl]-4-methyl-2-[[(2R)-3-phenyl-2-[[2-[[(1S,2R)-2-phenylcyclopropyl]amino]acetyl]amino]propanoyl]amino]pentanamide
SMILESCC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)CN[C@H]1C[C@@H]1c1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N1CCOCC1
InChIInChI=1S/C36H52N6O5/c1-25(2)21-31(34(44)40-29(15-9-10-16-37)36(46)42-17-19-47-20-18-42)41-35(45)32(22-26-11-5-3-6-12-26)39-33(43)24-38-30-23-28(30)27-13-7-4-8-14-27/h3-8,11-14,25,28-32,38H,9-10,15-24,37H2,1-2H3,(H,39,43)(H,40,44)(H,41,45)/t28-,29-,30+,31-,32-/m1/s1
InChIKeyQOJYYMJQSCNIGX-HXBJCGEWSA-N
XLogP1.86
TPSA154.89 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500648.85
LogP ≤ 51.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2R)-N-[(2R)-6-amino-1-morpholin-4-yl-1-oxohexan-2-yl]-4-methyl-2-[[(2R)-3-phenyl-2-[[2-[[(1S,2R)-2-phenylcyclopropyl]amino]acetyl]amino]propanoyl]amino]pentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2R)-6-amino-1-morpholin-4-yl-1-oxohexan-2-yl]-4-methyl-2-[[(2R)-3-phenyl-2-[[2-[[(1S,2R)-2-phenylcyclopropyl]amino]acetyl]amino]propanoyl]amino]pentanamide?
The IUPAC name of (2R)-N-[(2R)-6-amino-1-morpholin-4-yl-1-oxohexan-2-yl]-4-methyl-2-[[(2R)-3-phenyl-2-[[2-[[(1S,2R)-2-phenylcyclopropyl]amino]acetyl]amino]propanoyl]amino]pentanamide (CID 138520730) is (2R)-N-[(2R)-6-amino-1-morpholin-4-yl-1-oxohexan-2-yl]-4-methyl-2-[[(2R)-3-phenyl-2-[[2-[[(1S,2R)-2-phenylcyclopropyl]amino]acetyl]amino]propanoyl]amino]pentanamide.
What is the SMILES notation for (2R)-N-[(2R)-6-amino-1-morpholin-4-yl-1-oxohexan-2-yl]-4-methyl-2-[[(2R)-3-phenyl-2-[[2-[[(1S,2R)-2-phenylcyclopropyl]amino]acetyl]amino]propanoyl]amino]pentanamide?
The canonical SMILES for (2R)-N-[(2R)-6-amino-1-morpholin-4-yl-1-oxohexan-2-yl]-4-methyl-2-[[(2R)-3-phenyl-2-[[2-[[(1S,2R)-2-phenylcyclopropyl]amino]acetyl]amino]propanoyl]amino]pentanamide is CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)CN[C@H]1C[C@@H]1c1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N1CCOCC1.
What is the InChIKey of (2R)-N-[(2R)-6-amino-1-morpholin-4-yl-1-oxohexan-2-yl]-4-methyl-2-[[(2R)-3-phenyl-2-[[2-[[(1S,2R)-2-phenylcyclopropyl]amino]acetyl]amino]propanoyl]amino]pentanamide?
The InChIKey is QOJYYMJQSCNIGX-HXBJCGEWSA-N. The full InChI is InChI=1S/C36H52N6O5/c1-25(2)21-31(34(44)40-29(15-9-10-16-37)36(46)42-17-19-47-20-18-42)41-35(45)32(22-26-11-5-3-6-12-26)39-33(43)24-38-30-23-28(30)27-13-7-4-8-14-27/h3-8,11-14,25,28-32,38H,9-10,15-24,37H2,1-2H3,(H,39,43)(H,40,44)(H,41,45)/t28-,29-,30+,31-,32-/m1/s1.
What are the key properties of (2R)-N-[(2R)-6-amino-1-morpholin-4-yl-1-oxohexan-2-yl]-4-methyl-2-[[(2R)-3-phenyl-2-[[2-[[(1S,2R)-2-phenylcyclopropyl]amino]acetyl]amino]propanoyl]amino]pentanamide?
(2R)-N-[(2R)-6-amino-1-morpholin-4-yl-1-oxohexan-2-yl]-4-methyl-2-[[(2R)-3-phenyl-2-[[2-[[(1S,2R)-2-phenylcyclopropyl]amino]acetyl]amino]propanoyl]amino]pentanamide has a molecular weight of 648.85 g/mol, XLogP of 1.86, 18 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2R)-6-amino-1-morpholin-4-yl-1-oxohexan-2-yl]-4-methyl-2-[[(2R)-3-phenyl-2-[[2-[[(1S,2R)-2-phenylcyclopropyl]amino]acetyl]amino]propanoyl]amino]pentanamide is sourced from PubChem (CID 138520730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).