(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

C43H72N4O8 — CID 14991517

IUPAC(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
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)NCCN1CCOCC1)C(C)C
InChIInChI=1S/C43H72N4O8/c1-5-6-17-39(55-40(29-34-15-11-8-12-16-34)43(51)47-21-18-35(19-22-47)54-31-52-4)42(50)45-37(28-33-13-9-7-10-14-33)38(48)30-36(32(2)3)41(49)44-20-23-46-24-26-53-27-25-46/h8,11-12,15-16,32-33,35-40,48H,5-7,9-10,13-14,17-31H2,1-4H3,(H,44,49)(H,45,50)/t36-,37-,38-,39-,40-/m0/s1
InChIKeyHWFCKWSICMSWPT-HECCNADXSA-N
MW773.07 g/mol
LogP4.71
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]oxyhexanoyl]amino]-N-(2-morpholin-4-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]oxyhexanoyl]amino]-N-(2-morpholin-4-ylethyl)-2-propan-2-ylhexanamide (PubChem CID 14991517) has the molecular formula C43H72N4O8 and a molecular weight of 773.07 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]oxyhexanoyl]amino]-N-(2-morpholin-4-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]oxyhexanoyl]amino]-N-(2-morpholin-4-ylethyl)-2-propan-2-ylhexanamide
PubChem CID14991517
Molecular FormulaC43H72N4O8
Molecular Weight773.07 g/mol
Exact Mass772.54
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]oxyhexanoyl]amino]-N-(2-morpholin-4-ylethyl)-2-propan-2-ylhexanamide
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)NCCN1CCOCC1)C(C)C
InChIInChI=1S/C43H72N4O8/c1-5-6-17-39(55-40(29-34-15-11-8-12-16-34)43(51)47-21-18-35(19-22-47)54-31-52-4)42(50)45-37(28-33-13-9-7-10-14-33)38(48)30-36(32(2)3)41(49)44-20-23-46-24-26-53-27-25-46/h8,11-12,15-16,32-33,35-40,48H,5-7,9-10,13-14,17-31H2,1-4H3,(H,44,49)(H,45,50)/t36-,37-,38-,39-,40-/m0/s1
InChIKeyHWFCKWSICMSWPT-HECCNADXSA-N
XLogP4.71
TPSA138.90 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500773.07
LogP ≤ 54.71
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 (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 with MolForge

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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]oxyhexanoyl]amino]-N-(2-morpholin-4-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]oxyhexanoyl]amino]-N-(2-morpholin-4-ylethyl)-2-propan-2-ylhexanamide (CID 14991517) is (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.
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]oxyhexanoyl]amino]-N-(2-morpholin-4-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]oxyhexanoyl]amino]-N-(2-morpholin-4-ylethyl)-2-propan-2-ylhexanamide 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)NCCN1CCOCC1)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]oxyhexanoyl]amino]-N-(2-morpholin-4-ylethyl)-2-propan-2-ylhexanamide?
The InChIKey is HWFCKWSICMSWPT-HECCNADXSA-N. The full InChI is InChI=1S/C43H72N4O8/c1-5-6-17-39(55-40(29-34-15-11-8-12-16-34)43(51)47-21-18-35(19-22-47)54-31-52-4)42(50)45-37(28-33-13-9-7-10-14-33)38(48)30-36(32(2)3)41(49)44-20-23-46-24-26-53-27-25-46/h8,11-12,15-16,32-33,35-40,48H,5-7,9-10,13-14,17-31H2,1-4H3,(H,44,49)(H,45,50)/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]oxyhexanoyl]amino]-N-(2-morpholin-4-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]oxyhexanoyl]amino]-N-(2-morpholin-4-ylethyl)-2-propan-2-ylhexanamide has a molecular weight of 773.07 g/mol, XLogP of 4.71, 23 rotatable bonds, 3 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]oxyhexanoyl]amino]-N-(2-morpholin-4-ylethyl)-2-propan-2-ylhexanamide is sourced from PubChem (CID 14991517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).