(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

C43H73N5O7 — CID 70061232

IUPAC(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
SMILESCCCC[C@H](NC(Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](C(=O)NCCN1CCOCC1)C(C)C
InChIInChI=1S/C43H73N5O7/c1-5-6-17-37(45-39(29-34-15-11-8-12-16-34)43(52)48-21-18-35(19-22-48)55-31-53-4)42(51)46-38(28-33-13-9-7-10-14-33)40(49)30-36(32(2)3)41(50)44-20-23-47-24-26-54-27-25-47/h8,11-12,15-16,32-33,35-40,45,49H,5-7,9-10,13-14,17-31H2,1-4H3,(H,44,50)(H,46,51)/t36-,37-,38-,39?,40-/m0/s1
InChIKeyYCNOPQUENLJLNF-CWECYRTLSA-N
MW772.08 g/mol
LogP4.28
Rot. Bonds23

About (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

(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 (PubChem CID 70061232) has the molecular formula C43H73N5O7 and a molecular weight of 772.08 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID70061232
Molecular FormulaC43H73N5O7
Molecular Weight772.08 g/mol
Exact Mass771.55
IUPAC Name(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
SMILESCCCC[C@H](NC(Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](C(=O)NCCN1CCOCC1)C(C)C
InChIInChI=1S/C43H73N5O7/c1-5-6-17-37(45-39(29-34-15-11-8-12-16-34)43(52)48-21-18-35(19-22-48)55-31-53-4)42(51)46-38(28-33-13-9-7-10-14-33)40(49)30-36(32(2)3)41(50)44-20-23-47-24-26-54-27-25-47/h8,11-12,15-16,32-33,35-40,45,49H,5-7,9-10,13-14,17-31H2,1-4H3,(H,44,50)(H,46,51)/t36-,37-,38-,39?,40-/m0/s1
InChIKeyYCNOPQUENLJLNF-CWECYRTLSA-N
XLogP4.28
TPSA141.70 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500772.08
LogP ≤ 54.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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-[[1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]hexanoyl]amino]-N-(2-morpholin-4-ylethyl)-2-propan-2-ylhexanamide 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

(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
(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
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
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)-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
(2S,4S,5S)-N-butyl-6-cyclohexyl-4-hydroxy-5-[[(2S)-2-[[(2R)-2-[(4-methoxyphenyl)methyl]-4-morpholin-4-yl-4-oxobutanoyl]amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]-2-propan-2-ylhexanamide
CID 15045733
(2S)-2-[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoic acid
CID 10250828
tert-butyl N-[(2S,3S,5R)-3-hydroxy-6-methyl-5-(3-morpholin-4-ylpropylcarbamoyl)-1-phenylheptan-2-yl]carbamate
CID 135686652
2-morpholin-4-ylethyl N-[(1S,3S,4S)-5-cyclohexyl-3-hydroxy-4-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoyl]amino]-1-propan-2-ylpentyl]carbamate
CID 14991481
(2R,4S,5S)-5-[[(2S)-2-[(2-benzyl-4-morpholin-4-yl-4-oxobutanoyl)amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]-N-butyl-6-cyclohexyl-4-hydroxy-2-methylhexanamide
CID 70041557
2-[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanamide
CID 70056747

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCC[C@H](NC(Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](C(=O)NCCN1CCOCC1)C(C)C.
What is the InChIKey of (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?
The InChIKey is YCNOPQUENLJLNF-CWECYRTLSA-N. The full InChI is InChI=1S/C43H73N5O7/c1-5-6-17-37(45-39(29-34-15-11-8-12-16-34)43(52)48-21-18-35(19-22-48)55-31-53-4)42(51)46-38(28-33-13-9-7-10-14-33)40(49)30-36(32(2)3)41(50)44-20-23-47-24-26-54-27-25-47/h8,11-12,15-16,32-33,35-40,45,49H,5-7,9-10,13-14,17-31H2,1-4H3,(H,44,50)(H,46,51)/t36-,37-,38-,39?,40-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 772.08 g/mol, XLogP of 4.28, 23 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 70061232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).