(2S,4S,5S)-N-(4-aminobutyl)-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

C41H70N4O7 — CID 10259376

IUPAC(2S,4S,5S)-N-(4-aminobutyl)-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)NCCCCN)C(C)C
InChIInChI=1S/C41H70N4O7/c1-5-6-19-37(52-38(27-32-17-11-8-12-18-32)41(49)45-24-20-33(21-25-45)51-29-50-4)40(48)44-35(26-31-15-9-7-10-16-31)36(46)28-34(30(2)3)39(47)43-23-14-13-22-42/h8,11-12,17-18,30-31,33-38,46H,5-7,9-10,13-16,19-29,42H2,1-4H3,(H,43,47)(H,44,48)/t34-,35-,36-,37-,38-/m0/s1
InChIKeyLIWYFJFTERWJHA-LQWITFIISA-N
MW731.03 g/mol
LogP5.12
Rot. Bonds24

About (2S,4S,5S)-N-(4-aminobutyl)-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-(4-aminobutyl)-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 10259376) has the molecular formula C41H70N4O7 and a molecular weight of 731.03 g/mol. Its IUPAC name is (2S,4S,5S)-N-(4-aminobutyl)-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-(4-aminobutyl)-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 CID10259376
Molecular FormulaC41H70N4O7
Molecular Weight731.03 g/mol
Exact Mass730.52
IUPAC Name(2S,4S,5S)-N-(4-aminobutyl)-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)NCCCCN)C(C)C
InChIInChI=1S/C41H70N4O7/c1-5-6-19-37(52-38(27-32-17-11-8-12-18-32)41(49)45-24-20-33(21-25-45)51-29-50-4)40(48)44-35(26-31-15-9-7-10-16-31)36(46)28-34(30(2)3)39(47)43-23-14-13-22-42/h8,11-12,17-18,30-31,33-38,46H,5-7,9-10,13-16,19-29,42H2,1-4H3,(H,43,47)(H,44,48)/t34-,35-,36-,37-,38-/m0/s1
InChIKeyLIWYFJFTERWJHA-LQWITFIISA-N
XLogP5.12
TPSA152.45 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.03
LogP ≤ 55.12
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-(4-aminobutyl)-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-(4-aminobutyl)-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 10259376) is (2S,4S,5S)-N-(4-aminobutyl)-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-(4-aminobutyl)-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-(4-aminobutyl)-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)NCCCCN)C(C)C.
What is the InChIKey of (2S,4S,5S)-N-(4-aminobutyl)-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 LIWYFJFTERWJHA-LQWITFIISA-N. The full InChI is InChI=1S/C41H70N4O7/c1-5-6-19-37(52-38(27-32-17-11-8-12-18-32)41(49)45-24-20-33(21-25-45)51-29-50-4)40(48)44-35(26-31-15-9-7-10-16-31)36(46)28-34(30(2)3)39(47)43-23-14-13-22-42/h8,11-12,17-18,30-31,33-38,46H,5-7,9-10,13-16,19-29,42H2,1-4H3,(H,43,47)(H,44,48)/t34-,35-,36-,37-,38-/m0/s1.
What are the key properties of (2S,4S,5S)-N-(4-aminobutyl)-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-(4-aminobutyl)-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 731.03 g/mol, XLogP of 5.12, 24 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5S)-N-(4-aminobutyl)-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 10259376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).