(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]-N-(2-piperidin-1-ylethyl)-2-propan-2-ylhexanamide

C44H75N5O6 — CID 10010399

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]-N-(2-piperidin-1-ylethyl)-2-propan-2-ylhexanamide
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)NCCN1CCCCC1)C(C)C
InChIInChI=1S/C44H75N5O6/c1-5-6-20-38(46-40(30-35-18-12-8-13-19-35)44(53)49-26-21-36(22-27-49)55-32-54-4)43(52)47-39(29-34-16-10-7-11-17-34)41(50)31-37(33(2)3)42(51)45-23-28-48-24-14-9-15-25-48/h8,12-13,18-19,33-34,36-41,46,50H,5-7,9-11,14-17,20-32H2,1-4H3,(H,45,51)(H,47,52)/t37-,38-,39-,40-,41-/m0/s1
InChIKeyQNMFKJDZFTYBGY-LSLOANPCSA-N
MW770.11 g/mol
LogP5.44
Rot. Bonds23

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]-N-(2-piperidin-1-ylethyl)-2-propan-2-ylhexanamide

(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]-N-(2-piperidin-1-ylethyl)-2-propan-2-ylhexanamide (PubChem CID 10010399) has the molecular formula C44H75N5O6 and a molecular weight of 770.11 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]-N-(2-piperidin-1-ylethyl)-2-propan-2-ylhexanamide.

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]-N-(2-piperidin-1-ylethyl)-2-propan-2-ylhexanamide
PubChem CID10010399
Molecular FormulaC44H75N5O6
Molecular Weight770.11 g/mol
Exact Mass769.57
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]-N-(2-piperidin-1-ylethyl)-2-propan-2-ylhexanamide
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)NCCN1CCCCC1)C(C)C
InChIInChI=1S/C44H75N5O6/c1-5-6-20-38(46-40(30-35-18-12-8-13-19-35)44(53)49-26-21-36(22-27-49)55-32-54-4)43(52)47-39(29-34-16-10-7-11-17-34)41(50)31-37(33(2)3)42(51)45-23-28-48-24-14-9-15-25-48/h8,12-13,18-19,33-34,36-41,46,50H,5-7,9-11,14-17,20-32H2,1-4H3,(H,45,51)(H,47,52)/t37-,38-,39-,40-,41-/m0/s1
InChIKeyQNMFKJDZFTYBGY-LSLOANPCSA-N
XLogP5.44
TPSA132.47 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.11
LogP ≤ 55.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (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]-N-(2-piperidin-1-ylethyl)-2-propan-2-ylhexanamide with MolForge

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Related Compounds

L-685,458
CID 5479543
(5(S)-(t-Butyloxycarbonylamino)-4(S)-hydroxy-6-phenyl-2(R)-(3-phenylprop-2-en-1-yl)hexanoyl)-L-leucyl-L-phenylalaninamide
CID 5327463
L 682679
CID 5464378
Skf 107457
CID 444196
Cgp-53437
CID 5480679
tert-butyl N-[(2S,3S,5R)-5-{[(1S)-1-{[(1S)-1-carbamoyl-2-phenylethyl]carbamoyl}-3-methylbutyl]carbamoyl}-3-hydroxy-1-phenyl-5-[(4-phenylphenyl)methyl]pentan-2-yl]carbamate
CID 453875
tert-butyl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-5-{[(1S,2S)-1-[(2-hydroxyethyl)carbamoyl]-2-methylbutyl]carbamoyl}-1-phenylpentan-2-yl]carbamate
CID 5479283
tert-butyl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-5-{[(1S)-1-[(2-hydroxyethyl)carbamoyl]-2-methylpropyl]carbamoyl}-1-phenylpentan-2-yl]carbamate
CID 5479284
tert-butyl N-[(2S,3S,5R)-5-benzyl-5-{[(1S,2S)-1-[(2,3-dihydroxypropyl)carbamoyl]-2-methylbutyl]carbamoyl}-3-hydroxy-1-phenylpentan-2-yl]carbamate
CID 5479285
tert-butyl N-[(2S,3S,5R)-5-benzyl-5-{[(1S)-1-[(2,3-dihydroxypropyl)carbamoyl]-2-methylpropyl]carbamoyl}-3-hydroxy-1-phenylpentan-2-yl]carbamate
CID 5479286
tert-butyl N-[(2S,3S,5R)-5-{[(1S)-1-{[(1S)-1-carbamoyl-2-phenylethyl]carbamoyl}-3-methylbutyl]carbamoyl}-3-hydroxy-1-phenyl-5-(3-phenylpropyl)pentan-2-yl]carbamate
CID 5479341
Hydroxyethylene deriv. 11
CID 6326372

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]-N-(2-piperidin-1-ylethyl)-2-propan-2-ylhexanamide?
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]-N-(2-piperidin-1-ylethyl)-2-propan-2-ylhexanamide (CID 10010399) 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]-N-(2-piperidin-1-ylethyl)-2-propan-2-ylhexanamide.
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]-N-(2-piperidin-1-ylethyl)-2-propan-2-ylhexanamide?
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]-N-(2-piperidin-1-ylethyl)-2-propan-2-ylhexanamide 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)NCCN1CCCCC1)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]-N-(2-piperidin-1-ylethyl)-2-propan-2-ylhexanamide?
The InChIKey is QNMFKJDZFTYBGY-LSLOANPCSA-N. The full InChI is InChI=1S/C44H75N5O6/c1-5-6-20-38(46-40(30-35-18-12-8-13-19-35)44(53)49-26-21-36(22-27-49)55-32-54-4)43(52)47-39(29-34-16-10-7-11-17-34)41(50)31-37(33(2)3)42(51)45-23-28-48-24-14-9-15-25-48/h8,12-13,18-19,33-34,36-41,46,50H,5-7,9-11,14-17,20-32H2,1-4H3,(H,45,51)(H,47,52)/t37-,38-,39-,40-,41-/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]-N-(2-piperidin-1-ylethyl)-2-propan-2-ylhexanamide?
(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]-N-(2-piperidin-1-ylethyl)-2-propan-2-ylhexanamide has a molecular weight of 770.11 g/mol, XLogP of 5.44, 23 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]-N-(2-piperidin-1-ylethyl)-2-propan-2-ylhexanamide is sourced from PubChem (CID 10010399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).