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

C33H55N3O5 — CID 10415718

IUPAC(2S)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-[[(2S)-1-morpholin-4-yl-1-oxo-3-phenylpropan-2-yl]amino]hexanamide
SMILESCCCC[C@H](N[C@@H](Cc1ccccc1)C(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
InChIInChI=1S/C33H55N3O5/c1-4-5-16-27(34-29(23-26-14-10-7-11-15-26)33(40)36-17-19-41-20-18-36)32(39)35-28(22-25-12-8-6-9-13-25)31(38)30(37)21-24(2)3/h7,10-11,14-15,24-25,27-31,34,37-38H,4-6,8-9,12-13,16-23H2,1-3H3,(H,35,39)/t27-,28-,29-,30-,31+/m0/s1
InChIKeyTYOBVSWYHQVCEW-STVCLKQXSA-N
MW573.82 g/mol
LogP3.83
Rot. Bonds16

About (2S)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-[[(2S)-1-morpholin-4-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-morpholin-4-yl-1-oxo-3-phenylpropan-2-yl]amino]hexanamide (PubChem CID 10415718) has the molecular formula C33H55N3O5 and a molecular weight of 573.82 g/mol. Its IUPAC name is (2S)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-[[(2S)-1-morpholin-4-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-morpholin-4-yl-1-oxo-3-phenylpropan-2-yl]amino]hexanamide
PubChem CID10415718
Molecular FormulaC33H55N3O5
Molecular Weight573.82 g/mol
Exact Mass573.41
IUPAC Name(2S)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-[[(2S)-1-morpholin-4-yl-1-oxo-3-phenylpropan-2-yl]amino]hexanamide
SMILESCCCC[C@H](N[C@@H](Cc1ccccc1)C(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
InChIInChI=1S/C33H55N3O5/c1-4-5-16-27(34-29(23-26-14-10-7-11-15-26)33(40)36-17-19-41-20-18-36)32(39)35-28(22-25-12-8-6-9-13-25)31(38)30(37)21-24(2)3/h7,10-11,14-15,24-25,27-31,34,37-38H,4-6,8-9,12-13,16-23H2,1-3H3,(H,35,39)/t27-,28-,29-,30-,31+/m0/s1
InChIKeyTYOBVSWYHQVCEW-STVCLKQXSA-N
XLogP3.83
TPSA111.13 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.82
LogP ≤ 53.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

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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-morpholin-4-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-morpholin-4-yl-1-oxo-3-phenylpropan-2-yl]amino]hexanamide (CID 10415718) is (2S)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-[[(2S)-1-morpholin-4-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-morpholin-4-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-morpholin-4-yl-1-oxo-3-phenylpropan-2-yl]amino]hexanamide is CCCC[C@H](N[C@@H](Cc1ccccc1)C(=O)N1CCOCC1)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-morpholin-4-yl-1-oxo-3-phenylpropan-2-yl]amino]hexanamide?
The InChIKey is TYOBVSWYHQVCEW-STVCLKQXSA-N. The full InChI is InChI=1S/C33H55N3O5/c1-4-5-16-27(34-29(23-26-14-10-7-11-15-26)33(40)36-17-19-41-20-18-36)32(39)35-28(22-25-12-8-6-9-13-25)31(38)30(37)21-24(2)3/h7,10-11,14-15,24-25,27-31,34,37-38H,4-6,8-9,12-13,16-23H2,1-3H3,(H,35,39)/t27-,28-,29-,30-,31+/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-morpholin-4-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-morpholin-4-yl-1-oxo-3-phenylpropan-2-yl]amino]hexanamide has a molecular weight of 573.82 g/mol, XLogP of 3.83, 16 rotatable bonds, 4 hydrogen bond donors, and 6 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-morpholin-4-yl-1-oxo-3-phenylpropan-2-yl]amino]hexanamide is sourced from PubChem (CID 10415718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).