(2S)-2-[[4-[(Z)-3-hydroxy-3-methylhept-4-en-1-ynyl]benzoyl]-methylamino]-N,2-dimethyl-N'-(oxan-2-yloxy)propanediamide

C26H35N3O6 — CID 138613456

IUPAC(2S)-2-[[4-[(Z)-3-hydroxy-3-methylhept-4-en-1-ynyl]benzoyl]-methylamino]-N,2-dimethyl-N'-(oxan-2-yloxy)propanediamide
SMILESCC/C=C\C(C)(O)C#Cc1ccc(C(=O)N(C)[C@@](C)(C(=O)NC)C(=O)NOC2CCCCO2)cc1
InChIInChI=1S/C26H35N3O6/c1-6-7-16-25(2,33)17-15-19-11-13-20(14-12-19)22(30)29(5)26(3,23(31)27-4)24(32)28-35-21-10-8-9-18-34-21/h7,11-14,16,21,33H,6,8-10,18H2,1-5H3,(H,27,31)(H,28,32)/b16-7-/t21?,25?,26-/m0/s1
InChIKeyDNLDQZODRCGIOW-WDPOYLEJSA-N
MW485.58 g/mol
LogP1.91
Rot. Bonds8

About (2S)-2-[[4-[(Z)-3-hydroxy-3-methylhept-4-en-1-ynyl]benzoyl]-methylamino]-N,2-dimethyl-N'-(oxan-2-yloxy)propanediamide

(2S)-2-[[4-[(Z)-3-hydroxy-3-methylhept-4-en-1-ynyl]benzoyl]-methylamino]-N,2-dimethyl-N'-(oxan-2-yloxy)propanediamide (PubChem CID 138613456) has the molecular formula C26H35N3O6 and a molecular weight of 485.58 g/mol. Its IUPAC name is (2S)-2-[[4-[(Z)-3-hydroxy-3-methylhept-4-en-1-ynyl]benzoyl]-methylamino]-N,2-dimethyl-N'-(oxan-2-yloxy)propanediamide.

Molecular Properties

Compound Name(2S)-2-[[4-[(Z)-3-hydroxy-3-methylhept-4-en-1-ynyl]benzoyl]-methylamino]-N,2-dimethyl-N'-(oxan-2-yloxy)propanediamide
PubChem CID138613456
Molecular FormulaC26H35N3O6
Molecular Weight485.58 g/mol
Exact Mass485.25
IUPAC Name(2S)-2-[[4-[(Z)-3-hydroxy-3-methylhept-4-en-1-ynyl]benzoyl]-methylamino]-N,2-dimethyl-N'-(oxan-2-yloxy)propanediamide
SMILESCC/C=C\C(C)(O)C#Cc1ccc(C(=O)N(C)[C@@](C)(C(=O)NC)C(=O)NOC2CCCCO2)cc1
InChIInChI=1S/C26H35N3O6/c1-6-7-16-25(2,33)17-15-19-11-13-20(14-12-19)22(30)29(5)26(3,23(31)27-4)24(32)28-35-21-10-8-9-18-34-21/h7,11-14,16,21,33H,6,8-10,18H2,1-5H3,(H,27,31)(H,28,32)/b16-7-/t21?,25?,26-/m0/s1
InChIKeyDNLDQZODRCGIOW-WDPOYLEJSA-N
XLogP1.91
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.58
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[4-[2-[4-(1,3-dihydroxypropan-2-yl)phenyl]ethynyl]benzoyl]-methylamino]-N,2-dimethyl-N'-(oxan-2-yloxy)propanediamide
CID 138613312
ethane;(2S)-2-[[4-[2-[4-[2-(2-hydroxypropan-2-yloxy)ethyl]phenyl]ethynyl]benzoyl]-methylamino]-N,2-dimethyl-N'-(oxan-2-yloxy)propanediamide
CID 145376913
2-[[4-[2-[4-(2-hydroxy-1-methoxyethyl)phenyl]ethynyl]benzoyl]-methylamino]-N,2-dimethyl-N'-(oxan-2-yloxy)propanediamide
CID 138613447
(2S)-2-[[4-[2-[4-[(1R)-1,3-dihydroxypropyl]phenyl]ethynyl]benzoyl]-methylamino]-N,2-dimethyl-N'-(oxan-2-yloxy)propanediamide
CID 90436084
(2S)-N,2-dimethyl-2-[methyl-[4-[2-[4-[2-[2-(oxan-2-yloxy)ethoxy]ethyl]phenyl]ethynyl]benzoyl]amino]-N'-(oxan-2-yloxy)propanediamide
CID 90436050
N,2-dimethyl-2-[methyl-[4-[2-[4-(1,4-oxazepan-4-ylmethyl)phenyl]ethynyl]benzoyl]amino]-N'-(oxan-2-yloxy)propanediamide
CID 89413278
(2S)-N,2-dimethyl-2-[methyl-[4-[2-[4-[1-(oxan-2-yloxy)-2-[3-(oxan-2-yloxy)propoxy]ethyl]phenyl]ethynyl]benzoyl]amino]-N'-(oxan-2-yloxy)propanediamide
CID 118885092
N-methyl-N-[(2R)-2-methyl-1-(methylamino)-4-(oxan-2-yloxy)-1,3-dioxobutan-2-yl]-4-[2-[4-[(1R)-1-(oxan-2-yloxy)butyl]phenyl]ethynyl]benzamide
CID 162136580
(2S)-2-[[4-[4-[[3-(2-fluoroethoxy)azetidin-1-yl]methyl]phenyl]benzoyl]-methylamino]-N,2-dimethyl-N'-(oxan-2-yloxy)propanediamide
CID 89448033
4-[2-[4-(1-hydroxyethyl)phenyl]ethynyl]-N-[(2R)-4-hydroxy-2-methyl-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methylbenzamide;4-[2-[4-(1-hydroxyethyl)phenyl]ethynyl]-N-methyl-N-[(2R)-2-methyl-1-(methylamino)-4-(oxan-2-yloxy)-1,3-dioxobutan-2-yl]benzamide
CID 161171999
N-[(2R)-4-hydroxy-2-methyl-1-(methylamino)-1,3-dioxobutan-2-yl]-4-iodo-N-methylbenzamide;4-iodo-N-methyl-N-[(2R)-2-methyl-1-(methylamino)-4-(oxan-2-yloxy)-1,3-dioxobutan-2-yl]benzamide
CID 159957020
N-[(2R)-4-hydroxy-2-methyl-1-(methylamino)-1,3-dioxobutan-2-yl]-4-[(E)-7-methoxyhept-3-en-1-ynyl]-N-methylbenzamide;4-[(E)-7-methoxyhept-3-en-1-ynyl]-N-methyl-N-[(2R)-2-methyl-1-(methylamino)-4-(oxan-2-yloxy)-1,3-dioxobutan-2-yl]benzamide
CID 161417861

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[(Z)-3-hydroxy-3-methylhept-4-en-1-ynyl]benzoyl]-methylamino]-N,2-dimethyl-N'-(oxan-2-yloxy)propanediamide?
The IUPAC name of (2S)-2-[[4-[(Z)-3-hydroxy-3-methylhept-4-en-1-ynyl]benzoyl]-methylamino]-N,2-dimethyl-N'-(oxan-2-yloxy)propanediamide (CID 138613456) is (2S)-2-[[4-[(Z)-3-hydroxy-3-methylhept-4-en-1-ynyl]benzoyl]-methylamino]-N,2-dimethyl-N'-(oxan-2-yloxy)propanediamide.
What is the SMILES notation for (2S)-2-[[4-[(Z)-3-hydroxy-3-methylhept-4-en-1-ynyl]benzoyl]-methylamino]-N,2-dimethyl-N'-(oxan-2-yloxy)propanediamide?
The canonical SMILES for (2S)-2-[[4-[(Z)-3-hydroxy-3-methylhept-4-en-1-ynyl]benzoyl]-methylamino]-N,2-dimethyl-N'-(oxan-2-yloxy)propanediamide is CC/C=C\C(C)(O)C#Cc1ccc(C(=O)N(C)[C@@](C)(C(=O)NC)C(=O)NOC2CCCCO2)cc1.
What is the InChIKey of (2S)-2-[[4-[(Z)-3-hydroxy-3-methylhept-4-en-1-ynyl]benzoyl]-methylamino]-N,2-dimethyl-N'-(oxan-2-yloxy)propanediamide?
The InChIKey is DNLDQZODRCGIOW-WDPOYLEJSA-N. The full InChI is InChI=1S/C26H35N3O6/c1-6-7-16-25(2,33)17-15-19-11-13-20(14-12-19)22(30)29(5)26(3,23(31)27-4)24(32)28-35-21-10-8-9-18-34-21/h7,11-14,16,21,33H,6,8-10,18H2,1-5H3,(H,27,31)(H,28,32)/b16-7-/t21?,25?,26-/m0/s1.
What are the key properties of (2S)-2-[[4-[(Z)-3-hydroxy-3-methylhept-4-en-1-ynyl]benzoyl]-methylamino]-N,2-dimethyl-N'-(oxan-2-yloxy)propanediamide?
(2S)-2-[[4-[(Z)-3-hydroxy-3-methylhept-4-en-1-ynyl]benzoyl]-methylamino]-N,2-dimethyl-N'-(oxan-2-yloxy)propanediamide has a molecular weight of 485.58 g/mol, XLogP of 1.91, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[(Z)-3-hydroxy-3-methylhept-4-en-1-ynyl]benzoyl]-methylamino]-N,2-dimethyl-N'-(oxan-2-yloxy)propanediamide is sourced from PubChem (CID 138613456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).