1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-2-carboxylic acid

C30H52BN3O9 — CID 174145170

IUPAC1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCCC1C(=O)NC1CN(C(=O)OC(C)(C)C)C(CCCCB2OC(C)(C)C(C)(C)O2)(C(=O)O)C1
InChIInChI=1S/C30H52BN3O9/c1-26(2,3)40-24(38)33-17-13-14-21(33)22(35)32-20-18-30(23(36)37,34(19-20)25(39)41-27(4,5)6)15-11-12-16-31-42-28(7,8)29(9,10)43-31/h20-21H,11-19H2,1-10H3,(H,32,35)(H,36,37)
InChIKeyCDVQDCUYKFNXLB-UHFFFAOYSA-N
MW609.57 g/mol
LogP4.60
Rot. Bonds8

About 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-2-carboxylic acid

1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-2-carboxylic acid (PubChem CID 174145170) has the molecular formula C30H52BN3O9 and a molecular weight of 609.57 g/mol. Its IUPAC name is 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-2-carboxylic acid
PubChem CID174145170
Molecular FormulaC30H52BN3O9
Molecular Weight609.57 g/mol
Exact Mass609.38
IUPAC Name1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCCC1C(=O)NC1CN(C(=O)OC(C)(C)C)C(CCCCB2OC(C)(C)C(C)(C)O2)(C(=O)O)C1
InChIInChI=1S/C30H52BN3O9/c1-26(2,3)40-24(38)33-17-13-14-21(33)22(35)32-20-18-30(23(36)37,34(19-20)25(39)41-27(4,5)6)15-11-12-16-31-42-28(7,8)29(9,10)43-31/h20-21H,11-19H2,1-10H3,(H,32,35)(H,36,37)
InChIKeyCDVQDCUYKFNXLB-UHFFFAOYSA-N
XLogP4.60
TPSA143.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.57
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2R,4S)-4-[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]piperidine-1,2-dicarboxylic acid
CID 172727009
tert-butyl (2R)-2-[[(1S,2R)-2-methylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate
CID 124835778
2-O-benzyl 1-O-tert-butyl 4-azido-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-1,2-dicarboxylate
CID 172795903
2-O-benzyl 1-O-tert-butyl (4S)-4-azido-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-1,2-dicarboxylate
CID 155755429
1-O-tert-butyl 2-O-methyl 3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-1,2-dicarboxylate
CID 155793219
tert-butyl (2S)-2-(hydroxycarbamoyl)pyrrolidine-1-carboxylate
CID 14471857
2-methyl-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 12990507
tert-butyl (2S)-2-[2-(methylamino)ethylcarbamoyl]pyrrolidine-1-carboxylate
CID 102225547
tert-butyl 2-(cyclopropylcarbamoyl)pyrrolidine-1-carboxylate;ethene;ethyl formate
CID 143405049
tert-butyl 2-(cyclopropylcarbamoyl)pyrrolidine-1-carboxylate;ethane;ethene;ethyl formate
CID 143731882
tert-butyl 2-(methanidylcarbamoyl)pyrrolidine-1-carboxylate;chromium
CID 173484458
1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;propane
CID 144591642

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-2-carboxylic acid (CID 174145170) is 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)N1CCCC1C(=O)NC1CN(C(=O)OC(C)(C)C)C(CCCCB2OC(C)(C)C(C)(C)O2)(C(=O)O)C1.
What is the InChIKey of 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-2-carboxylic acid?
The InChIKey is CDVQDCUYKFNXLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H52BN3O9/c1-26(2,3)40-24(38)33-17-13-14-21(33)22(35)32-20-18-30(23(36)37,34(19-20)25(39)41-27(4,5)6)15-11-12-16-31-42-28(7,8)29(9,10)43-31/h20-21H,11-19H2,1-10H3,(H,32,35)(H,36,37).
What are the key properties of 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-2-carboxylic acid?
1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-2-carboxylic acid has a molecular weight of 609.57 g/mol, XLogP of 4.60, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 174145170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).