2-[[4-[[3-methyl-1-[(2S)-2-[[2-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoyl]benzoyl]amino]acetic acid

C30H45BN4O8 — CID 175160939

IUPAC2-[[4-[[3-methyl-1-[(2S)-2-[[2-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoyl]benzoyl]amino]acetic acid
SMILESCC(C)C(NC(=O)[C@@H]1CCCN1C(=O)C(NC(=O)c1ccc(C(=O)NCC(=O)O)cc1)C(C)C)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C30H45BN4O8/c1-17(2)23(33-26(39)20-13-11-19(12-14-20)25(38)32-16-22(36)37)28(41)35-15-9-10-21(35)27(40)34-24(18(3)4)31-42-29(5,6)30(7,8)43-31/h11-14,17-18,21,23-24H,9-10,15-16H2,1-8H3,(H,32,38)(H,33,39)(H,34,40)(H,36,37)/t21-,23?,24?/m0/s1
InChIKeyAOZKBYSICSXMNZ-KHRZNOOSSA-N
MW600.52 g/mol
LogP2.02
Rot. Bonds11

About 2-[[4-[[3-methyl-1-[(2S)-2-[[2-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoyl]benzoyl]amino]acetic acid

2-[[4-[[3-methyl-1-[(2S)-2-[[2-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoyl]benzoyl]amino]acetic acid (PubChem CID 175160939) has the molecular formula C30H45BN4O8 and a molecular weight of 600.52 g/mol. Its IUPAC name is 2-[[4-[[3-methyl-1-[(2S)-2-[[2-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoyl]benzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-[[3-methyl-1-[(2S)-2-[[2-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoyl]benzoyl]amino]acetic acid
PubChem CID175160939
Molecular FormulaC30H45BN4O8
Molecular Weight600.52 g/mol
Exact Mass600.33
IUPAC Name2-[[4-[[3-methyl-1-[(2S)-2-[[2-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoyl]benzoyl]amino]acetic acid
SMILESCC(C)C(NC(=O)[C@@H]1CCCN1C(=O)C(NC(=O)c1ccc(C(=O)NCC(=O)O)cc1)C(C)C)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C30H45BN4O8/c1-17(2)23(33-26(39)20-13-11-19(12-14-20)25(38)32-16-22(36)37)28(41)35-15-9-10-21(35)27(40)34-24(18(3)4)31-42-29(5,6)30(7,8)43-31/h11-14,17-18,21,23-24H,9-10,15-16H2,1-8H3,(H,32,38)(H,33,39)(H,34,40)(H,36,37)/t21-,23?,24?/m0/s1
InChIKeyAOZKBYSICSXMNZ-KHRZNOOSSA-N
XLogP2.02
TPSA163.37 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.52
LogP ≤ 52.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[[4-[[3-methyl-1-[(2S)-2-[[2-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoyl]benzoyl]amino]acetic acid with MolForge

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Related Compounds

2-[[4-[[1-[2-[[(1R)-1-borono-2-methylpropyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]benzoyl]amino]acetic acid
CID 175323452
methyl 2-[[4-[[(2S)-3-methyl-1-[(2S)-2-[[(1R)-2-methyl-1-[(1R,3S,7R,9S)-3,10,10-trimethyl-4,6-dioxa-5-boratricyclo[7.1.1.03,7]undecan-5-yl]propyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoyl]benzoyl]amino]acetate
CID 176814522
(2S)-1-[(2S)-2,3-dimethylbutanoyl]-N-[2-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-2-carboxamide
CID 163895121
2-[[4-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoylamino]benzoyl]amino]acetic acid
CID 70051906
(2S)-1-(2-benzamido-3-methylbutanoyl)pyrrolidine-2-carboxylic acid
CID 135315648
(2S)-1-[(2S)-2-benzamido-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
CID 126678475
3-[[4-[[3-methyl-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-2-oxopentan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]benzoyl]amino]propanoic acid
CID 138583885
1-[2-[(4-acetylbenzoyl)amino]-3-methylbutanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide;ethane
CID 144985736
(3S)-3-[[(2S)-1-[(2S)-2-[(4-hexylbenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 59043982
(2S)-1-[(2R)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]-N-(5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl)pyrrolidine-2-carboxamide
CID 10556018
(2S)-N-(5,5,6,6,7,7,7-heptafluoro-2-methyl-4-oxoheptan-3-yl)-1-[(2S)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]pyrrolidine-2-carboxamide
CID 10747107
(2S)-1-[(2S)-2-[(3,4-dimethylbenzoyl)amino]-3-methylbutanoyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide
CID 73354820

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[3-methyl-1-[(2S)-2-[[2-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoyl]benzoyl]amino]acetic acid?
The IUPAC name of 2-[[4-[[3-methyl-1-[(2S)-2-[[2-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoyl]benzoyl]amino]acetic acid (CID 175160939) is 2-[[4-[[3-methyl-1-[(2S)-2-[[2-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoyl]benzoyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-[[3-methyl-1-[(2S)-2-[[2-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoyl]benzoyl]amino]acetic acid?
The canonical SMILES for 2-[[4-[[3-methyl-1-[(2S)-2-[[2-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoyl]benzoyl]amino]acetic acid is CC(C)C(NC(=O)[C@@H]1CCCN1C(=O)C(NC(=O)c1ccc(C(=O)NCC(=O)O)cc1)C(C)C)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 2-[[4-[[3-methyl-1-[(2S)-2-[[2-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoyl]benzoyl]amino]acetic acid?
The InChIKey is AOZKBYSICSXMNZ-KHRZNOOSSA-N. The full InChI is InChI=1S/C30H45BN4O8/c1-17(2)23(33-26(39)20-13-11-19(12-14-20)25(38)32-16-22(36)37)28(41)35-15-9-10-21(35)27(40)34-24(18(3)4)31-42-29(5,6)30(7,8)43-31/h11-14,17-18,21,23-24H,9-10,15-16H2,1-8H3,(H,32,38)(H,33,39)(H,34,40)(H,36,37)/t21-,23?,24?/m0/s1.
What are the key properties of 2-[[4-[[3-methyl-1-[(2S)-2-[[2-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoyl]benzoyl]amino]acetic acid?
2-[[4-[[3-methyl-1-[(2S)-2-[[2-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoyl]benzoyl]amino]acetic acid has a molecular weight of 600.52 g/mol, XLogP of 2.02, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[3-methyl-1-[(2S)-2-[[2-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoyl]benzoyl]amino]acetic acid is sourced from PubChem (CID 175160939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).