ethyl 3-[[(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]-2-propan-2-ylhexanoyl]amino]propanoate

C42H69N3O9 — CID 10078848

IUPACethyl 3-[[(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]-2-propan-2-ylhexanoyl]amino]propanoate
SMILESCCCC[C@H](O[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](C(=O)NCCC(=O)OCC)C(C)C
InChIInChI=1S/C42H69N3O9/c1-6-8-19-37(54-38(27-32-17-13-10-14-18-32)42(50)45-24-21-33(22-25-45)53-29-51-5)41(49)44-35(26-31-15-11-9-12-16-31)36(46)28-34(30(3)4)40(48)43-23-20-39(47)52-7-2/h10,13-14,17-18,30-31,33-38,46H,6-9,11-12,15-16,19-29H2,1-5H3,(H,43,48)(H,44,49)/t34-,35-,36-,37-,38-/m0/s1
InChIKeyDXTBZQYGTOXMGQ-LQWITFIISA-N
MW760.03 g/mol
LogP5.33
Rot. Bonds24

About ethyl 3-[[(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]-2-propan-2-ylhexanoyl]amino]propanoate

ethyl 3-[[(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]-2-propan-2-ylhexanoyl]amino]propanoate (PubChem CID 10078848) has the molecular formula C42H69N3O9 and a molecular weight of 760.03 g/mol. Its IUPAC name is ethyl 3-[[(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]-2-propan-2-ylhexanoyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[(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]-2-propan-2-ylhexanoyl]amino]propanoate
PubChem CID10078848
Molecular FormulaC42H69N3O9
Molecular Weight760.03 g/mol
Exact Mass759.50
IUPAC Nameethyl 3-[[(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]-2-propan-2-ylhexanoyl]amino]propanoate
SMILESCCCC[C@H](O[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](C(=O)NCCC(=O)OCC)C(C)C
InChIInChI=1S/C42H69N3O9/c1-6-8-19-37(54-38(27-32-17-13-10-14-18-32)42(50)45-24-21-33(22-25-45)53-29-51-5)41(49)44-35(26-31-15-11-9-12-16-31)36(46)28-34(30(3)4)40(48)43-23-20-39(47)52-7-2/h10,13-14,17-18,30-31,33-38,46H,6-9,11-12,15-16,19-29H2,1-5H3,(H,43,48)(H,44,49)/t34-,35-,36-,37-,38-/m0/s1
InChIKeyDXTBZQYGTOXMGQ-LQWITFIISA-N
XLogP5.33
TPSA152.73 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds24
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.03
LogP ≤ 55.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl 3-[[(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]-2-propan-2-ylhexanoyl]amino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4S)-N-[3-(carbamoylamino)propyl]-6-cyclohexyl-4-hydroxy-5-[2-[1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoylamino]-2-propan-2-ylhexanamide
CID 171040102
N-[3-[(5-amino-1H-1,2,4-triazol-3-yl)amino]propyl]-6-cyclohexyl-4-hydroxy-5-[2-[1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoylamino]-2-propan-2-ylhexanamide
CID 23277763
3-(dimethylamino)propyl N-[(3S,5S,6S)-7-cyclohexyl-5-hydroxy-6-[[(2S)-2-[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoyl]amino]-2-methylheptan-3-yl]carbamate
CID 14991499
(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-morpholin-4-ylethyl)-2-propan-2-ylhexanamide
CID 10101718
(2S,4S,5S)-6-cyclohexyl-4-hydroxy-5-[[(2S)-2-[[1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]hexanoyl]amino]-N-(2-morpholin-4-ylethyl)-2-propan-2-ylhexanamide
CID 70061232
(2S)-2-[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoic acid
CID 10250828
2-[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanamide
CID 70056747
(2S)-2-[(2S)-1-[2-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanamide
CID 56624863
(2S)-2-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxopropan-2-yl]oxy-N-ethyl-3-phenylpropanamide
CID 15172799
benzyl 3-[[(2R,4S,5S)-6-cyclohexyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-methylpropyl)hexanoyl]amino]propanoate
CID 15708309
(2S,4S,5S)-5-[[(2S)-2-[(3S)-3-benzyl-4-(4-methylpiperazine-1-carbonyl)-2-oxopiperazin-1-yl]hexanoyl]amino]-6-cyclohexyl-4-hydroxy-N-(3-morpholin-4-ylpropyl)-2-propan-2-ylhexanamide
CID 6320650
methyl 2-[(3S,4S)-4-[3-[[(2S)-2-[(4-aminopiperidine-1-carbonyl)amino]-3-phenylpropanoyl]amino]propanoylamino]-5-cyclohexyl-3-hydroxypentyl]sulfanylacetate
CID 70072883

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(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]-2-propan-2-ylhexanoyl]amino]propanoate?
The IUPAC name of ethyl 3-[[(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]-2-propan-2-ylhexanoyl]amino]propanoate (CID 10078848) is ethyl 3-[[(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]-2-propan-2-ylhexanoyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[(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]-2-propan-2-ylhexanoyl]amino]propanoate?
The canonical SMILES for ethyl 3-[[(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]-2-propan-2-ylhexanoyl]amino]propanoate is CCCC[C@H](O[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](C(=O)NCCC(=O)OCC)C(C)C.
What is the InChIKey of ethyl 3-[[(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]-2-propan-2-ylhexanoyl]amino]propanoate?
The InChIKey is DXTBZQYGTOXMGQ-LQWITFIISA-N. The full InChI is InChI=1S/C42H69N3O9/c1-6-8-19-37(54-38(27-32-17-13-10-14-18-32)42(50)45-24-21-33(22-25-45)53-29-51-5)41(49)44-35(26-31-15-11-9-12-16-31)36(46)28-34(30(3)4)40(48)43-23-20-39(47)52-7-2/h10,13-14,17-18,30-31,33-38,46H,6-9,11-12,15-16,19-29H2,1-5H3,(H,43,48)(H,44,49)/t34-,35-,36-,37-,38-/m0/s1.
What are the key properties of ethyl 3-[[(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]-2-propan-2-ylhexanoyl]amino]propanoate?
ethyl 3-[[(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]-2-propan-2-ylhexanoyl]amino]propanoate has a molecular weight of 760.03 g/mol, XLogP of 5.33, 24 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[(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]-2-propan-2-ylhexanoyl]amino]propanoate is sourced from PubChem (CID 10078848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).