N-[(4-ethynylphenyl)methyl]-4-hydroxy-1-[(2S)-2-(6-hydroxyhexanoylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide

C26H37N3O5 — CID 168786001

IUPACN-[(4-ethynylphenyl)methyl]-4-hydroxy-1-[(2S)-2-(6-hydroxyhexanoylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
SMILESC#Cc1ccc(CNC(=O)C2CC(O)CN2C(=O)[C@@H](NC(=O)CCCCCO)C(C)(C)C)cc1
InChIInChI=1S/C26H37N3O5/c1-5-18-10-12-19(13-11-18)16-27-24(33)21-15-20(31)17-29(21)25(34)23(26(2,3)4)28-22(32)9-7-6-8-14-30/h1,10-13,20-21,23,30-31H,6-9,14-17H2,2-4H3,(H,27,33)(H,28,32)/t20?,21?,23-/m1/s1
InChIKeyDJYWIJHVFLXXIX-YDPRHXJPSA-N
MW471.60 g/mol
LogP1.33
Rot. Bonds10

About N-[(4-ethynylphenyl)methyl]-4-hydroxy-1-[(2S)-2-(6-hydroxyhexanoylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide

N-[(4-ethynylphenyl)methyl]-4-hydroxy-1-[(2S)-2-(6-hydroxyhexanoylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide (PubChem CID 168786001) has the molecular formula C26H37N3O5 and a molecular weight of 471.60 g/mol. Its IUPAC name is N-[(4-ethynylphenyl)methyl]-4-hydroxy-1-[(2S)-2-(6-hydroxyhexanoylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[(4-ethynylphenyl)methyl]-4-hydroxy-1-[(2S)-2-(6-hydroxyhexanoylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
PubChem CID168786001
Molecular FormulaC26H37N3O5
Molecular Weight471.60 g/mol
Exact Mass471.27
IUPAC NameN-[(4-ethynylphenyl)methyl]-4-hydroxy-1-[(2S)-2-(6-hydroxyhexanoylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
SMILESC#Cc1ccc(CNC(=O)C2CC(O)CN2C(=O)[C@@H](NC(=O)CCCCCO)C(C)(C)C)cc1
InChIInChI=1S/C26H37N3O5/c1-5-18-10-12-19(13-11-18)16-27-24(33)21-15-20(31)17-29(21)25(34)23(26(2,3)4)28-22(32)9-7-6-8-14-30/h1,10-13,20-21,23,30-31H,6-9,14-17H2,2-4H3,(H,27,33)(H,28,32)/t20?,21?,23-/m1/s1
InChIKeyDJYWIJHVFLXXIX-YDPRHXJPSA-N
XLogP1.33
TPSA118.97 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.60
LogP ≤ 51.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

8-[[(2S)-1-[(2S,4R)-2-[[(1R)-1-(4-ethynylphenyl)-2-hydroxyethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-8-oxooctanoic acid
CID 170329507
9-[[1-[(2S,4R)-2-[[(1R)-1-(4-ethynylphenyl)-2-hydroxyethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-9-oxononanoic acid
CID 170329207
methyl 1-[[(2S)-1-[(2S,4R)-2-[(4-ethynylphenyl)methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]piperidine-4-carboxylate
CID 166458386
(2S,4R)-1-[(2S)-2-(8,8-dihydroxyoctanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 163600241
8-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-8-oxooctanoic acid
CID 146176595
1-[2-(7-aminoheptanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 139033994
methyl 7-[[1-[(2S,4R)-2-[[2-[tert-butyl(dimethyl)silyl]oxy-1-(4-ethynylphenyl)ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-oxoheptanoate
CID 174145059
6-[[(2R)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexanoic acid
CID 176895147
methyl 10-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-10-oxodecanoate
CID 163373995
(2S,4R)-1-[(2S)-2-(11-aminoundecanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 155292700
[7-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-oxoheptyl]carbamic acid
CID 138694539
1-[2-(4-aminobutanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 167523928

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethynylphenyl)methyl]-4-hydroxy-1-[(2S)-2-(6-hydroxyhexanoylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of N-[(4-ethynylphenyl)methyl]-4-hydroxy-1-[(2S)-2-(6-hydroxyhexanoylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide (CID 168786001) is N-[(4-ethynylphenyl)methyl]-4-hydroxy-1-[(2S)-2-(6-hydroxyhexanoylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[(4-ethynylphenyl)methyl]-4-hydroxy-1-[(2S)-2-(6-hydroxyhexanoylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for N-[(4-ethynylphenyl)methyl]-4-hydroxy-1-[(2S)-2-(6-hydroxyhexanoylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide is C#Cc1ccc(CNC(=O)C2CC(O)CN2C(=O)[C@@H](NC(=O)CCCCCO)C(C)(C)C)cc1.
What is the InChIKey of N-[(4-ethynylphenyl)methyl]-4-hydroxy-1-[(2S)-2-(6-hydroxyhexanoylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?
The InChIKey is DJYWIJHVFLXXIX-YDPRHXJPSA-N. The full InChI is InChI=1S/C26H37N3O5/c1-5-18-10-12-19(13-11-18)16-27-24(33)21-15-20(31)17-29(21)25(34)23(26(2,3)4)28-22(32)9-7-6-8-14-30/h1,10-13,20-21,23,30-31H,6-9,14-17H2,2-4H3,(H,27,33)(H,28,32)/t20?,21?,23-/m1/s1.
What are the key properties of N-[(4-ethynylphenyl)methyl]-4-hydroxy-1-[(2S)-2-(6-hydroxyhexanoylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?
N-[(4-ethynylphenyl)methyl]-4-hydroxy-1-[(2S)-2-(6-hydroxyhexanoylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide has a molecular weight of 471.60 g/mol, XLogP of 1.33, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethynylphenyl)methyl]-4-hydroxy-1-[(2S)-2-(6-hydroxyhexanoylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 168786001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).