(2S,4S,5S)-6-cyclohexyl-N-[3-(dimethylamino)propyl]-4-hydroxy-5-[[(2S)-2-[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoyl]amino]-2-propan-2-ylhexanamide

C42H72N4O7 — CID 14991514

IUPAC(2S,4S,5S)-6-cyclohexyl-N-[3-(dimethylamino)propyl]-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)NCCCN(C)C)C(C)C
InChIInChI=1S/C42H72N4O7/c1-7-8-20-38(53-39(28-33-18-13-10-14-19-33)42(50)46-25-21-34(22-26-46)52-30-51-6)41(49)44-36(27-32-16-11-9-12-17-32)37(47)29-35(31(2)3)40(48)43-23-15-24-45(4)5/h10,13-14,18-19,31-32,34-39,47H,7-9,11-12,15-17,20-30H2,1-6H3,(H,43,48)(H,44,49)/t35-,36-,37-,38-,39-/m0/s1
InChIKeyFKGBRWKDSBETMV-MQDBWYGVSA-N
MW745.06 g/mol
LogP5.33
Rot. Bonds24

About (2S,4S,5S)-6-cyclohexyl-N-[3-(dimethylamino)propyl]-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)-6-cyclohexyl-N-[3-(dimethylamino)propyl]-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 14991514) has the molecular formula C42H72N4O7 and a molecular weight of 745.06 g/mol. Its IUPAC name is (2S,4S,5S)-6-cyclohexyl-N-[3-(dimethylamino)propyl]-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)-6-cyclohexyl-N-[3-(dimethylamino)propyl]-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 CID14991514
Molecular FormulaC42H72N4O7
Molecular Weight745.06 g/mol
Exact Mass744.54
IUPAC Name(2S,4S,5S)-6-cyclohexyl-N-[3-(dimethylamino)propyl]-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)NCCCN(C)C)C(C)C
InChIInChI=1S/C42H72N4O7/c1-7-8-20-38(53-39(28-33-18-13-10-14-19-33)42(50)46-25-21-34(22-26-46)52-30-51-6)41(49)44-36(27-32-16-11-9-12-17-32)37(47)29-35(31(2)3)40(48)43-23-15-24-45(4)5/h10,13-14,18-19,31-32,34-39,47H,7-9,11-12,15-17,20-30H2,1-6H3,(H,43,48)(H,44,49)/t35-,36-,37-,38-,39-/m0/s1
InChIKeyFKGBRWKDSBETMV-MQDBWYGVSA-N
XLogP5.33
TPSA129.67 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.06
LogP ≤ 55.33
H-Bond Donors ≤ 53
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'}

Analyze (2S,4S,5S)-6-cyclohexyl-N-[3-(dimethylamino)propyl]-4-hydroxy-5-[[(2S)-2-[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoyl]amino]-2-propan-2-ylhexanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4S,5S)-6-cyclohexyl-N-[3-(dimethylamino)propyl]-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)-6-cyclohexyl-N-[3-(dimethylamino)propyl]-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 14991514) is (2S,4S,5S)-6-cyclohexyl-N-[3-(dimethylamino)propyl]-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)-6-cyclohexyl-N-[3-(dimethylamino)propyl]-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)-6-cyclohexyl-N-[3-(dimethylamino)propyl]-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)NCCCN(C)C)C(C)C.
What is the InChIKey of (2S,4S,5S)-6-cyclohexyl-N-[3-(dimethylamino)propyl]-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 FKGBRWKDSBETMV-MQDBWYGVSA-N. The full InChI is InChI=1S/C42H72N4O7/c1-7-8-20-38(53-39(28-33-18-13-10-14-19-33)42(50)46-25-21-34(22-26-46)52-30-51-6)41(49)44-36(27-32-16-11-9-12-17-32)37(47)29-35(31(2)3)40(48)43-23-15-24-45(4)5/h10,13-14,18-19,31-32,34-39,47H,7-9,11-12,15-17,20-30H2,1-6H3,(H,43,48)(H,44,49)/t35-,36-,37-,38-,39-/m0/s1.
What are the key properties of (2S,4S,5S)-6-cyclohexyl-N-[3-(dimethylamino)propyl]-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)-6-cyclohexyl-N-[3-(dimethylamino)propyl]-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 745.06 g/mol, XLogP of 5.33, 24 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5S)-6-cyclohexyl-N-[3-(dimethylamino)propyl]-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 14991514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).