(2S)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-[[(2S)-1-[4-(2-methoxyethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]hexanamide

C37H63N3O6 — CID 15172808

IUPAC(2S)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-[[(2S)-1-[4-(2-methoxyethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]hexanamide
SMILESCCCC[C@H](N[C@@H](Cc1ccccc1)C(=O)N1CCC(OCCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
InChIInChI=1S/C37H63N3O6/c1-5-6-17-31(36(43)39-32(25-28-13-9-7-10-14-28)35(42)34(41)24-27(2)3)38-33(26-29-15-11-8-12-16-29)37(44)40-20-18-30(19-21-40)46-23-22-45-4/h8,11-12,15-16,27-28,30-35,38,41-42H,5-7,9-10,13-14,17-26H2,1-4H3,(H,39,43)/t31-,32-,33-,34-,35+/m0/s1
InChIKeyLUOIHJHGWSMHST-PRTBYXSSSA-N
MW645.93 g/mol
LogP4.62
Rot. Bonds20

About (2S)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-[[(2S)-1-[4-(2-methoxyethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]hexanamide

(2S)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-[[(2S)-1-[4-(2-methoxyethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]hexanamide (PubChem CID 15172808) has the molecular formula C37H63N3O6 and a molecular weight of 645.93 g/mol. Its IUPAC name is (2S)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-[[(2S)-1-[4-(2-methoxyethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]hexanamide.

Molecular Properties

Compound Name(2S)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-[[(2S)-1-[4-(2-methoxyethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]hexanamide
PubChem CID15172808
Molecular FormulaC37H63N3O6
Molecular Weight645.93 g/mol
Exact Mass645.47
IUPAC Name(2S)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-[[(2S)-1-[4-(2-methoxyethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]hexanamide
SMILESCCCC[C@H](N[C@@H](Cc1ccccc1)C(=O)N1CCC(OCCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
InChIInChI=1S/C37H63N3O6/c1-5-6-17-31(36(43)39-32(25-28-13-9-7-10-14-28)35(42)34(41)24-27(2)3)38-33(26-29-15-11-8-12-16-29)37(44)40-20-18-30(19-21-40)46-23-22-45-4/h8,11-12,15-16,27-28,30-35,38,41-42H,5-7,9-10,13-14,17-26H2,1-4H3,(H,39,43)/t31-,32-,33-,34-,35+/m0/s1
InChIKeyLUOIHJHGWSMHST-PRTBYXSSSA-N
XLogP4.62
TPSA120.36 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.93
LogP ≤ 54.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-[[(2S)-1-[4-(2-methoxyethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]hexanamide with MolForge

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Related Compounds

CID 11556711
CID 11556711
CID 64922
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CID 5479543
CID 5479543
CID 5464378
CID 5464378
CID 6326364
CID 6326364
CID 5480679
CID 5480679
CID 3129
CID 3129
CID 5479283
CID 5479283
CID 5479284
CID 5479284
CID 5479285
CID 5479285
CID 5479286
CID 5479286
CID 6326372
CID 6326372

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-[[(2S)-1-[4-(2-methoxyethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]hexanamide?
The IUPAC name of (2S)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-[[(2S)-1-[4-(2-methoxyethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]hexanamide (CID 15172808) is (2S)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-[[(2S)-1-[4-(2-methoxyethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]hexanamide.
What is the SMILES notation for (2S)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-[[(2S)-1-[4-(2-methoxyethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]hexanamide?
The canonical SMILES for (2S)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-[[(2S)-1-[4-(2-methoxyethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]hexanamide is CCCC[C@H](N[C@@H](Cc1ccccc1)C(=O)N1CCC(OCCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C.
What is the InChIKey of (2S)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-[[(2S)-1-[4-(2-methoxyethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]hexanamide?
The InChIKey is LUOIHJHGWSMHST-PRTBYXSSSA-N. The full InChI is InChI=1S/C37H63N3O6/c1-5-6-17-31(36(43)39-32(25-28-13-9-7-10-14-28)35(42)34(41)24-27(2)3)38-33(26-29-15-11-8-12-16-29)37(44)40-20-18-30(19-21-40)46-23-22-45-4/h8,11-12,15-16,27-28,30-35,38,41-42H,5-7,9-10,13-14,17-26H2,1-4H3,(H,39,43)/t31-,32-,33-,34-,35+/m0/s1.
What are the key properties of (2S)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-[[(2S)-1-[4-(2-methoxyethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]hexanamide?
(2S)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-[[(2S)-1-[4-(2-methoxyethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]hexanamide has a molecular weight of 645.93 g/mol, XLogP of 4.62, 20 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-[[(2S)-1-[4-(2-methoxyethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]hexanamide is sourced from PubChem (CID 15172808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).