(2S,4S,5S)-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-yl-N-(pyridin-4-ylmethyl)hexanamide

C43H67N5O6 — CID 10055857

IUPAC(2S,4S,5S)-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-yl-N-(pyridin-4-ylmethyl)hexanamide
SMILESCCCC[C@H](N[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](C(=O)NCc1ccncc1)C(C)C
InChIInChI=1S/C43H67N5O6/c1-5-6-17-37(46-39(27-33-15-11-8-12-16-33)43(52)48-24-20-35(21-25-48)54-30-53-4)42(51)47-38(26-32-13-9-7-10-14-32)40(49)28-36(31(2)3)41(50)45-29-34-18-22-44-23-19-34/h8,11-12,15-16,18-19,22-23,31-32,35-40,46,49H,5-7,9-10,13-14,17,20-21,24-30H2,1-4H3,(H,45,50)(H,47,51)/t36-,37-,38-,39-,40-/m0/s1
InChIKeyRKLFVAQTVCZJCS-HECCNADXSA-N
MW750.04 g/mol
LogP5.55
Rot. Bonds22

About (2S,4S,5S)-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-yl-N-(pyridin-4-ylmethyl)hexanamide

(2S,4S,5S)-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-yl-N-(pyridin-4-ylmethyl)hexanamide (PubChem CID 10055857) has the molecular formula C43H67N5O6 and a molecular weight of 750.04 g/mol. Its IUPAC name is (2S,4S,5S)-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-yl-N-(pyridin-4-ylmethyl)hexanamide.

Molecular Properties

Compound Name(2S,4S,5S)-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-yl-N-(pyridin-4-ylmethyl)hexanamide
PubChem CID10055857
Molecular FormulaC43H67N5O6
Molecular Weight750.04 g/mol
Exact Mass749.51
IUPAC Name(2S,4S,5S)-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-yl-N-(pyridin-4-ylmethyl)hexanamide
SMILESCCCC[C@H](N[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](C(=O)NCc1ccncc1)C(C)C
InChIInChI=1S/C43H67N5O6/c1-5-6-17-37(46-39(27-33-15-11-8-12-16-33)43(52)48-24-20-35(21-25-48)54-30-53-4)42(51)47-38(26-32-13-9-7-10-14-32)40(49)28-36(31(2)3)41(50)45-29-34-18-22-44-23-19-34/h8,11-12,15-16,18-19,22-23,31-32,35-40,46,49H,5-7,9-10,13-14,17,20-21,24-30H2,1-4H3,(H,45,50)(H,47,51)/t36-,37-,38-,39-,40-/m0/s1
InChIKeyRKLFVAQTVCZJCS-HECCNADXSA-N
XLogP5.55
TPSA142.12 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.04
LogP ≤ 55.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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,4S,5S)-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-yl-N-(pyridin-4-ylmethyl)hexanamide?
The IUPAC name of (2S,4S,5S)-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-yl-N-(pyridin-4-ylmethyl)hexanamide (CID 10055857) is (2S,4S,5S)-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-yl-N-(pyridin-4-ylmethyl)hexanamide.
What is the SMILES notation for (2S,4S,5S)-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-yl-N-(pyridin-4-ylmethyl)hexanamide?
The canonical SMILES for (2S,4S,5S)-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-yl-N-(pyridin-4-ylmethyl)hexanamide is CCCC[C@H](N[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](C(=O)NCc1ccncc1)C(C)C.
What is the InChIKey of (2S,4S,5S)-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-yl-N-(pyridin-4-ylmethyl)hexanamide?
The InChIKey is RKLFVAQTVCZJCS-HECCNADXSA-N. The full InChI is InChI=1S/C43H67N5O6/c1-5-6-17-37(46-39(27-33-15-11-8-12-16-33)43(52)48-24-20-35(21-25-48)54-30-53-4)42(51)47-38(26-32-13-9-7-10-14-32)40(49)28-36(31(2)3)41(50)45-29-34-18-22-44-23-19-34/h8,11-12,15-16,18-19,22-23,31-32,35-40,46,49H,5-7,9-10,13-14,17,20-21,24-30H2,1-4H3,(H,45,50)(H,47,51)/t36-,37-,38-,39-,40-/m0/s1.
What are the key properties of (2S,4S,5S)-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-yl-N-(pyridin-4-ylmethyl)hexanamide?
(2S,4S,5S)-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-yl-N-(pyridin-4-ylmethyl)hexanamide has a molecular weight of 750.04 g/mol, XLogP of 5.55, 22 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5S)-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-yl-N-(pyridin-4-ylmethyl)hexanamide is sourced from PubChem (CID 10055857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).