(2S)-N-[(2S,3S,5S)-5-amino-1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl]-2-[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanamide

C36H61N3O6 — CID 14991475

IUPAC(2S)-N-[(2S,3S,5S)-5-amino-1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl]-2-[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanamide
SMILESCCCC[C@H](O[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](N)C(C)C
InChIInChI=1S/C36H61N3O6/c1-5-6-17-33(35(41)38-31(22-27-13-9-7-10-14-27)32(40)24-30(37)26(2)3)45-34(23-28-15-11-8-12-16-28)36(42)39-20-18-29(19-21-39)44-25-43-4/h8,11-12,15-16,26-27,29-34,40H,5-7,9-10,13-14,17-25,37H2,1-4H3,(H,38,41)/t30-,31-,32-,33-,34-/m0/s1
InChIKeyKFNQOAHGORLHKC-LJADHVKFSA-N
MW631.90 g/mol
LogP4.97
Rot. Bonds19

About (2S)-N-[(2S,3S,5S)-5-amino-1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl]-2-[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanamide

(2S)-N-[(2S,3S,5S)-5-amino-1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl]-2-[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanamide (PubChem CID 14991475) has the molecular formula C36H61N3O6 and a molecular weight of 631.90 g/mol. Its IUPAC name is (2S)-N-[(2S,3S,5S)-5-amino-1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl]-2-[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanamide.

Molecular Properties

Compound Name(2S)-N-[(2S,3S,5S)-5-amino-1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl]-2-[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanamide
PubChem CID14991475
Molecular FormulaC36H61N3O6
Molecular Weight631.90 g/mol
Exact Mass631.46
IUPAC Name(2S)-N-[(2S,3S,5S)-5-amino-1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl]-2-[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanamide
SMILESCCCC[C@H](O[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](N)C(C)C
InChIInChI=1S/C36H61N3O6/c1-5-6-17-33(35(41)38-31(22-27-13-9-7-10-14-27)32(40)24-30(37)26(2)3)45-34(23-28-15-11-8-12-16-28)36(42)39-20-18-29(19-21-39)44-25-43-4/h8,11-12,15-16,26-27,29-34,40H,5-7,9-10,13-14,17-25,37H2,1-4H3,(H,38,41)/t30-,31-,32-,33-,34-/m0/s1
InChIKeyKFNQOAHGORLHKC-LJADHVKFSA-N
XLogP4.97
TPSA123.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.90
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S,3S,5S)-5-amino-1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl]-2-[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanamide?
The IUPAC name of (2S)-N-[(2S,3S,5S)-5-amino-1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl]-2-[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanamide (CID 14991475) is (2S)-N-[(2S,3S,5S)-5-amino-1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl]-2-[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanamide.
What is the SMILES notation for (2S)-N-[(2S,3S,5S)-5-amino-1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl]-2-[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanamide?
The canonical SMILES for (2S)-N-[(2S,3S,5S)-5-amino-1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl]-2-[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanamide 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](N)C(C)C.
What is the InChIKey of (2S)-N-[(2S,3S,5S)-5-amino-1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl]-2-[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanamide?
The InChIKey is KFNQOAHGORLHKC-LJADHVKFSA-N. The full InChI is InChI=1S/C36H61N3O6/c1-5-6-17-33(35(41)38-31(22-27-13-9-7-10-14-27)32(40)24-30(37)26(2)3)45-34(23-28-15-11-8-12-16-28)36(42)39-20-18-29(19-21-39)44-25-43-4/h8,11-12,15-16,26-27,29-34,40H,5-7,9-10,13-14,17-25,37H2,1-4H3,(H,38,41)/t30-,31-,32-,33-,34-/m0/s1.
What are the key properties of (2S)-N-[(2S,3S,5S)-5-amino-1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl]-2-[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanamide?
(2S)-N-[(2S,3S,5S)-5-amino-1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl]-2-[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanamide has a molecular weight of 631.90 g/mol, XLogP of 4.97, 19 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S,3S,5S)-5-amino-1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl]-2-[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanamide is sourced from PubChem (CID 14991475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).