3-[[(2S,4S,5S)-6-cyclohexyl-4-hydroxy-5-[[(2S)-2-[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoyl]amino]-2-propan-2-ylhexanoyl]amino]propanoic acid

C40H65N3O9 — CID 11765498

IUPAC3-[[(2S,4S,5S)-6-cyclohexyl-4-hydroxy-5-[[(2S)-2-[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoyl]amino]-2-propan-2-ylhexanoyl]amino]propanoic acid
SMILESCCCC[C@H](O[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](C(=O)NCCC(=O)O)C(C)C
InChIInChI=1S/C40H65N3O9/c1-5-6-17-35(52-36(25-30-15-11-8-12-16-30)40(49)43-22-19-31(20-23-43)51-27-50-4)39(48)42-33(24-29-13-9-7-10-14-29)34(44)26-32(28(2)3)38(47)41-21-18-37(45)46/h8,11-12,15-16,28-29,31-36,44H,5-7,9-10,13-14,17-27H2,1-4H3,(H,41,47)(H,42,48)(H,45,46)/t32-,33-,34-,35-,36-/m0/s1
InChIKeyCSGXCXQJLMSQFF-XYPUQJIVSA-N
MW731.97 g/mol
LogP4.85
Rot. Bonds23

About 3-[[(2S,4S,5S)-6-cyclohexyl-4-hydroxy-5-[[(2S)-2-[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoyl]amino]-2-propan-2-ylhexanoyl]amino]propanoic acid

3-[[(2S,4S,5S)-6-cyclohexyl-4-hydroxy-5-[[(2S)-2-[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoyl]amino]-2-propan-2-ylhexanoyl]amino]propanoic acid (PubChem CID 11765498) has the molecular formula C40H65N3O9 and a molecular weight of 731.97 g/mol. Its IUPAC name is 3-[[(2S,4S,5S)-6-cyclohexyl-4-hydroxy-5-[[(2S)-2-[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoyl]amino]-2-propan-2-ylhexanoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[(2S,4S,5S)-6-cyclohexyl-4-hydroxy-5-[[(2S)-2-[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoyl]amino]-2-propan-2-ylhexanoyl]amino]propanoic acid
PubChem CID11765498
Molecular FormulaC40H65N3O9
Molecular Weight731.97 g/mol
Exact Mass731.47
IUPAC Name3-[[(2S,4S,5S)-6-cyclohexyl-4-hydroxy-5-[[(2S)-2-[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoyl]amino]-2-propan-2-ylhexanoyl]amino]propanoic acid
SMILESCCCC[C@H](O[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](C(=O)NCCC(=O)O)C(C)C
InChIInChI=1S/C40H65N3O9/c1-5-6-17-35(52-36(25-30-15-11-8-12-16-30)40(49)43-22-19-31(20-23-43)51-27-50-4)39(48)42-33(24-29-13-9-7-10-14-29)34(44)26-32(28(2)3)38(47)41-21-18-37(45)46/h8,11-12,15-16,28-29,31-36,44H,5-7,9-10,13-14,17-27H2,1-4H3,(H,41,47)(H,42,48)(H,45,46)/t32-,33-,34-,35-,36-/m0/s1
InChIKeyCSGXCXQJLMSQFF-XYPUQJIVSA-N
XLogP4.85
TPSA163.73 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500731.97
LogP ≤ 54.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 3-[[(2S,4S,5S)-6-cyclohexyl-4-hydroxy-5-[[(2S)-2-[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoyl]amino]-2-propan-2-ylhexanoyl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2S,4S,5S)-6-cyclohexyl-4-hydroxy-5-[[(2S)-2-[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoyl]amino]-2-propan-2-ylhexanoyl]amino]propanoic acid?
The IUPAC name of 3-[[(2S,4S,5S)-6-cyclohexyl-4-hydroxy-5-[[(2S)-2-[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoyl]amino]-2-propan-2-ylhexanoyl]amino]propanoic acid (CID 11765498) is 3-[[(2S,4S,5S)-6-cyclohexyl-4-hydroxy-5-[[(2S)-2-[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoyl]amino]-2-propan-2-ylhexanoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[(2S,4S,5S)-6-cyclohexyl-4-hydroxy-5-[[(2S)-2-[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoyl]amino]-2-propan-2-ylhexanoyl]amino]propanoic acid?
The canonical SMILES for 3-[[(2S,4S,5S)-6-cyclohexyl-4-hydroxy-5-[[(2S)-2-[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoyl]amino]-2-propan-2-ylhexanoyl]amino]propanoic acid is CCCC[C@H](O[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](C(=O)NCCC(=O)O)C(C)C.
What is the InChIKey of 3-[[(2S,4S,5S)-6-cyclohexyl-4-hydroxy-5-[[(2S)-2-[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoyl]amino]-2-propan-2-ylhexanoyl]amino]propanoic acid?
The InChIKey is CSGXCXQJLMSQFF-XYPUQJIVSA-N. The full InChI is InChI=1S/C40H65N3O9/c1-5-6-17-35(52-36(25-30-15-11-8-12-16-30)40(49)43-22-19-31(20-23-43)51-27-50-4)39(48)42-33(24-29-13-9-7-10-14-29)34(44)26-32(28(2)3)38(47)41-21-18-37(45)46/h8,11-12,15-16,28-29,31-36,44H,5-7,9-10,13-14,17-27H2,1-4H3,(H,41,47)(H,42,48)(H,45,46)/t32-,33-,34-,35-,36-/m0/s1.
What are the key properties of 3-[[(2S,4S,5S)-6-cyclohexyl-4-hydroxy-5-[[(2S)-2-[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoyl]amino]-2-propan-2-ylhexanoyl]amino]propanoic acid?
3-[[(2S,4S,5S)-6-cyclohexyl-4-hydroxy-5-[[(2S)-2-[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoyl]amino]-2-propan-2-ylhexanoyl]amino]propanoic acid has a molecular weight of 731.97 g/mol, XLogP of 4.85, 23 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S,4S,5S)-6-cyclohexyl-4-hydroxy-5-[[(2S)-2-[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoyl]amino]-2-propan-2-ylhexanoyl]amino]propanoic acid is sourced from PubChem (CID 11765498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).