(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-methyl-2-morpholin-4-ylpropyl)-2-propan-2-ylhexanamide

C45H77N5O7 — CID 10327997

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-methyl-2-morpholin-4-ylpropyl)-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)NCC(C)(C)N1CCOCC1)C(C)C
InChIInChI=1S/C45H77N5O7/c1-7-8-19-38(47-40(29-35-17-13-10-14-18-35)44(54)49-22-20-36(21-23-49)57-32-55-6)43(53)48-39(28-34-15-11-9-12-16-34)41(51)30-37(33(2)3)42(52)46-31-45(4,5)50-24-26-56-27-25-50/h10,13-14,17-18,33-34,36-41,47,51H,7-9,11-12,15-16,19-32H2,1-6H3,(H,46,52)(H,48,53)/t37-,38-,39-,40-,41-/m0/s1
InChIKeyFSWKVLMGGQICRS-LSLOANPCSA-N
MW800.14 g/mol
LogP5.06
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-methyl-2-morpholin-4-ylpropyl)-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-methyl-2-morpholin-4-ylpropyl)-2-propan-2-ylhexanamide (PubChem CID 10327997) has the molecular formula C45H77N5O7 and a molecular weight of 800.14 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-methyl-2-morpholin-4-ylpropyl)-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-methyl-2-morpholin-4-ylpropyl)-2-propan-2-ylhexanamide
PubChem CID10327997
Molecular FormulaC45H77N5O7
Molecular Weight800.14 g/mol
Exact Mass799.58
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-methyl-2-morpholin-4-ylpropyl)-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)NCC(C)(C)N1CCOCC1)C(C)C
InChIInChI=1S/C45H77N5O7/c1-7-8-19-38(47-40(29-35-17-13-10-14-18-35)44(54)49-22-20-36(21-23-49)57-32-55-6)43(53)48-39(28-34-15-11-9-12-16-34)41(51)30-37(33(2)3)42(52)46-31-45(4,5)50-24-26-56-27-25-50/h10,13-14,17-18,33-34,36-41,47,51H,7-9,11-12,15-16,19-32H2,1-6H3,(H,46,52)(H,48,53)/t37-,38-,39-,40-,41-/m0/s1
InChIKeyFSWKVLMGGQICRS-LSLOANPCSA-N
XLogP5.06
TPSA141.70 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.14
LogP ≤ 55.06
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-[[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]hexanoyl]amino]-N-(2-methyl-2-morpholin-4-ylpropyl)-2-propan-2-ylhexanamide with MolForge

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Launch Full Analysis

Related Compounds

Skf 107457
CID 444196
Cgp-53437
CID 5480679
A 74273
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tert-butyl N-[(2S,3S,5R)-5-{[(1S)-1-{[(1S)-1-carbamoyl-2-phenylethyl]carbamoyl}-3-methylbutyl]carbamoyl}-3-hydroxy-5-methyl-1-phenylpentan-2-yl]carbamate
CID 453872
methyl (2S)-2-[[(2S)-2-[[(2R,4S,5S)-5-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-2-benzyl-4-hydroxy-6-phenylhexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate
CID 446057
tert-butyl N-[(1S,2S,4R)-1,4-dibenzyl-2-hydroxy-5-[[(1S)-1-[(2-hydroxy-3-morpholino-propyl)carbamoyl]-2-methyl-propyl]amino]-5-oxo-pentyl]carbamate
CID 5479294
(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]-N-(2-morpholin-4-ylethyl)-2-propan-2-ylhexanamide
CID 14991517
(2S,4S,5S)-N-butyl-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-ylhexanamide
CID 14991520
(4S)-5-cyclohexyl-2,2-difluoro-3-hydroxy-4-[[(2S)-2-[[(2S)-2-[(4-methylpiperazin-1-yl)sulfonylamino]-3-phenylpropanoyl]amino]pent-4-enoyl]amino]-N-(2-morpholin-4-ylethyl)pentanamide
CID 44279045
(2S)-N-[(2S,3S,5S)-1-cyclohexyl-3,5-dihydroxy-6-methylheptan-2-yl]-2-[[(2S)-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanoyl]amino]pent-4-enamide
CID 44321765
(2S)-N-[(2S,3S,5S)-1-cyclohexyl-3,5-dihydroxyheptan-2-yl]-2-[[(2S)-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanoyl]amino]pent-4-enamide
CID 44322074
(2S)-N-[(2S,3S,5R)-1-cyclohexyl-3,5-dihydroxyheptan-2-yl]-2-[[(2S)-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanoyl]amino]pent-4-enamide
CID 44322084

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-methyl-2-morpholin-4-ylpropyl)-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-methyl-2-morpholin-4-ylpropyl)-2-propan-2-ylhexanamide (CID 10327997) 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-methyl-2-morpholin-4-ylpropyl)-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-methyl-2-morpholin-4-ylpropyl)-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-methyl-2-morpholin-4-ylpropyl)-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)NCC(C)(C)N1CCOCC1)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-methyl-2-morpholin-4-ylpropyl)-2-propan-2-ylhexanamide?
The InChIKey is FSWKVLMGGQICRS-LSLOANPCSA-N. The full InChI is InChI=1S/C45H77N5O7/c1-7-8-19-38(47-40(29-35-17-13-10-14-18-35)44(54)49-22-20-36(21-23-49)57-32-55-6)43(53)48-39(28-34-15-11-9-12-16-34)41(51)30-37(33(2)3)42(52)46-31-45(4,5)50-24-26-56-27-25-50/h10,13-14,17-18,33-34,36-41,47,51H,7-9,11-12,15-16,19-32H2,1-6H3,(H,46,52)(H,48,53)/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-methyl-2-morpholin-4-ylpropyl)-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-methyl-2-morpholin-4-ylpropyl)-2-propan-2-ylhexanamide has a molecular weight of 800.14 g/mol, XLogP of 5.06, 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-[[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]hexanoyl]amino]-N-(2-methyl-2-morpholin-4-ylpropyl)-2-propan-2-ylhexanamide is sourced from PubChem (CID 10327997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).