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

C36H60N2O7 — CID 15172783

IUPAC(2S)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-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@@H](O)CC(C)C
InChIInChI=1S/C36H60N2O7/c1-5-6-17-32(35(41)37-30(23-27-13-9-7-10-14-27)34(40)31(39)22-26(2)3)45-33(24-28-15-11-8-12-16-28)36(42)38-20-18-29(19-21-38)44-25-43-4/h8,11-12,15-16,26-27,29-34,39-40H,5-7,9-10,13-14,17-25H2,1-4H3,(H,37,41)/t30-,31-,32-,33-,34+/m0/s1
InChIKeyDBBZYJFNVAEBCZ-PJRHAEEISA-N
MW632.88 g/mol
LogP5.01
Rot. Bonds19

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

(2S)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanamide (PubChem CID 15172783) has the molecular formula C36H60N2O7 and a molecular weight of 632.88 g/mol. Its IUPAC name is (2S)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-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,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanamide
PubChem CID15172783
Molecular FormulaC36H60N2O7
Molecular Weight632.88 g/mol
Exact Mass632.44
IUPAC Name(2S)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-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@@H](O)CC(C)C
InChIInChI=1S/C36H60N2O7/c1-5-6-17-32(35(41)37-30(23-27-13-9-7-10-14-27)34(40)31(39)22-26(2)3)45-33(24-28-15-11-8-12-16-28)36(42)38-20-18-29(19-21-38)44-25-43-4/h8,11-12,15-16,26-27,29-34,39-40H,5-7,9-10,13-14,17-25H2,1-4H3,(H,37,41)/t30-,31-,32-,33-,34+/m0/s1
InChIKeyDBBZYJFNVAEBCZ-PJRHAEEISA-N
XLogP5.01
TPSA117.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.88
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

1-O-(alpha-D-galactopyranosyl)-N-(6-phenylhexanoyl)phytosphingosine
CID 11621620
1-O-(alpha-D-galactopyranosyl)-N-(8-phenyloctanoyl)phytosphingosine
CID 11650502
1-O-(alpha-D-galactopyranosyl)-N-(10-phenyldecanoyl)phytosphingosine
CID 25105143
2-[2-(Morpholine-4-sulfonylamino)-3-phenyl-propionylamino]-pent-4-enoic acid (1-cyclohexylmethyl-2,3-dihydroxy-5-methyl-hexyl)-amide
CID 10394329
(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]-N-(2-morpholin-4-ylethyl)-2-propan-2-ylhexanamide
CID 14991517
(2S,4S,5S)-N-butyl-6-cyclohexyl-4-hydroxy-5-[[(2S)-2-[[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]hexanoyl]amino]-2-propan-2-ylhexanamide
CID 14991520
N-[(1-Cyclohexylmethyl-2,3-dihydroxy-5-methyl-hexylcarbamoyl)-propoxy-methyl]-2-(morpholine-4-sulfonylamino)-3-phenyl-propionamide
CID 15659170
2-[1-Benzyl-2-(4-methoxymethoxy-piperidin-1-yl)-2-oxo-ethoxy]-N-(1-cyclohexylmethyl-2,3-dihydroxy-5-methyl-hexyl)-butyramide
CID 44293742
5-{2-[1-Benzyl-2-(4-methoxymethoxy-piperidin-1-yl)-2-oxo-ethoxy]-hexanoylamino}-6-cyclohexyl-4-hydroxy-2-isopropyl-hexanoic acid (3-morpholin-4-yl-propyl)-amide
CID 9853799
A 74273
CID 5483842
(2S,4S,5S)-N-(3-aminopropyl)-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-ylhexanamide
CID 10010076
2-Benzyl-N-[1-(1-cyclohexylmethyl-2,3-dihydroxy-5-methyl-hexylcarbamoyl)-2-dimethylamino-ethyl]-4-morpholin-4-yl-4-oxo-butyramide
CID 10031765

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-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanamide?
The IUPAC name of (2S)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanamide (CID 15172783) is (2S)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-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,3R,4S)-1-cyclohexyl-3,4-dihydroxy-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,3R,4S)-1-cyclohexyl-3,4-dihydroxy-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@@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-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanamide?
The InChIKey is DBBZYJFNVAEBCZ-PJRHAEEISA-N. The full InChI is InChI=1S/C36H60N2O7/c1-5-6-17-32(35(41)37-30(23-27-13-9-7-10-14-27)34(40)31(39)22-26(2)3)45-33(24-28-15-11-8-12-16-28)36(42)38-20-18-29(19-21-38)44-25-43-4/h8,11-12,15-16,26-27,29-34,39-40H,5-7,9-10,13-14,17-25H2,1-4H3,(H,37,41)/t30-,31-,32-,33-,34+/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-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanamide?
(2S)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanamide has a molecular weight of 632.88 g/mol, XLogP of 5.01, 19 rotatable bonds, 3 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-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanamide is sourced from PubChem (CID 15172783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).