(2S,4S,5S)-N-(2-acetamidoethyl)-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-ylhexanamide

C41H68N4O8 — CID 10032973

IUPAC(2S,4S,5S)-N-(2-acetamidoethyl)-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-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)NCCNC(C)=O)C(C)C
InChIInChI=1S/C41H68N4O8/c1-6-7-18-37(53-38(26-32-16-12-9-13-17-32)41(50)45-23-19-33(20-24-45)52-28-51-5)40(49)44-35(25-31-14-10-8-11-15-31)36(47)27-34(29(2)3)39(48)43-22-21-42-30(4)46/h9,12-13,16-17,29,31,33-38,47H,6-8,10-11,14-15,18-28H2,1-5H3,(H,42,46)(H,43,48)(H,44,49)/t34-,35-,36-,37-,38-/m0/s1
InChIKeyDFFADESXOORQHJ-LQWITFIISA-N
MW745.01 g/mol
LogP4.52
Rot. Bonds23

About (2S,4S,5S)-N-(2-acetamidoethyl)-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-ylhexanamide

(2S,4S,5S)-N-(2-acetamidoethyl)-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-ylhexanamide (PubChem CID 10032973) has the molecular formula C41H68N4O8 and a molecular weight of 745.01 g/mol. Its IUPAC name is (2S,4S,5S)-N-(2-acetamidoethyl)-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-ylhexanamide.

Molecular Properties

Compound Name(2S,4S,5S)-N-(2-acetamidoethyl)-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-ylhexanamide
PubChem CID10032973
Molecular FormulaC41H68N4O8
Molecular Weight745.01 g/mol
Exact Mass744.50
IUPAC Name(2S,4S,5S)-N-(2-acetamidoethyl)-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-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)NCCNC(C)=O)C(C)C
InChIInChI=1S/C41H68N4O8/c1-6-7-18-37(53-38(26-32-16-12-9-13-17-32)41(50)45-23-19-33(20-24-45)52-28-51-5)40(49)44-35(25-31-14-10-8-11-15-31)36(47)27-34(29(2)3)39(48)43-22-21-42-30(4)46/h9,12-13,16-17,29,31,33-38,47H,6-8,10-11,14-15,18-28H2,1-5H3,(H,42,46)(H,43,48)(H,44,49)/t34-,35-,36-,37-,38-/m0/s1
InChIKeyDFFADESXOORQHJ-LQWITFIISA-N
XLogP4.52
TPSA155.53 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500745.01
LogP ≤ 54.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4S,5S)-N-(2-acetamidoethyl)-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-ylhexanamide?
The IUPAC name of (2S,4S,5S)-N-(2-acetamidoethyl)-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-ylhexanamide (CID 10032973) is (2S,4S,5S)-N-(2-acetamidoethyl)-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-ylhexanamide.
What is the SMILES notation for (2S,4S,5S)-N-(2-acetamidoethyl)-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-ylhexanamide?
The canonical SMILES for (2S,4S,5S)-N-(2-acetamidoethyl)-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-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)NCCNC(C)=O)C(C)C.
What is the InChIKey of (2S,4S,5S)-N-(2-acetamidoethyl)-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-ylhexanamide?
The InChIKey is DFFADESXOORQHJ-LQWITFIISA-N. The full InChI is InChI=1S/C41H68N4O8/c1-6-7-18-37(53-38(26-32-16-12-9-13-17-32)41(50)45-23-19-33(20-24-45)52-28-51-5)40(49)44-35(25-31-14-10-8-11-15-31)36(47)27-34(29(2)3)39(48)43-22-21-42-30(4)46/h9,12-13,16-17,29,31,33-38,47H,6-8,10-11,14-15,18-28H2,1-5H3,(H,42,46)(H,43,48)(H,44,49)/t34-,35-,36-,37-,38-/m0/s1.
What are the key properties of (2S,4S,5S)-N-(2-acetamidoethyl)-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-ylhexanamide?
(2S,4S,5S)-N-(2-acetamidoethyl)-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-ylhexanamide has a molecular weight of 745.01 g/mol, XLogP of 4.52, 23 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5S)-N-(2-acetamidoethyl)-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-ylhexanamide is sourced from PubChem (CID 10032973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).