(2S)-N-[4-methoxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]-1-[3-phenyl-2-(3-phenylpropanoylamino)propanoyl]pyrrolidine-2-carboxamide

C34H48BN3O6 — CID 58940073

IUPAC(2S)-N-[4-methoxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]-1-[3-phenyl-2-(3-phenylpropanoylamino)propanoyl]pyrrolidine-2-carboxamide
SMILESCOCCCC(NC(=O)[C@@H]1CCCN1C(=O)C(Cc1ccccc1)NC(=O)CCc1ccccc1)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C34H48BN3O6/c1-33(2)34(3,4)44-35(43-33)29(19-13-23-42-5)37-31(40)28-18-12-22-38(28)32(41)27(24-26-16-10-7-11-17-26)36-30(39)21-20-25-14-8-6-9-15-25/h6-11,14-17,27-29H,12-13,18-24H2,1-5H3,(H,36,39)(H,37,40)/t27?,28-,29?/m0/s1
InChIKeyWZXJIDMEFDHPPL-VJPAEBCTSA-N
MW605.59 g/mol
LogP3.88
Rot. Bonds14

About (2S)-N-[4-methoxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]-1-[3-phenyl-2-(3-phenylpropanoylamino)propanoyl]pyrrolidine-2-carboxamide

(2S)-N-[4-methoxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]-1-[3-phenyl-2-(3-phenylpropanoylamino)propanoyl]pyrrolidine-2-carboxamide (PubChem CID 58940073) has the molecular formula C34H48BN3O6 and a molecular weight of 605.59 g/mol. Its IUPAC name is (2S)-N-[4-methoxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]-1-[3-phenyl-2-(3-phenylpropanoylamino)propanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[4-methoxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]-1-[3-phenyl-2-(3-phenylpropanoylamino)propanoyl]pyrrolidine-2-carboxamide
PubChem CID58940073
Molecular FormulaC34H48BN3O6
Molecular Weight605.59 g/mol
Exact Mass605.36
IUPAC Name(2S)-N-[4-methoxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]-1-[3-phenyl-2-(3-phenylpropanoylamino)propanoyl]pyrrolidine-2-carboxamide
SMILESCOCCCC(NC(=O)[C@@H]1CCCN1C(=O)C(Cc1ccccc1)NC(=O)CCc1ccccc1)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C34H48BN3O6/c1-33(2)34(3,4)44-35(43-33)29(19-13-23-42-5)37-31(40)28-18-12-22-38(28)32(41)27(24-26-16-10-7-11-17-26)36-30(39)21-20-25-14-8-6-9-15-25/h6-11,14-17,27-29H,12-13,18-24H2,1-5H3,(H,36,39)(H,37,40)/t27?,28-,29?/m0/s1
InChIKeyWZXJIDMEFDHPPL-VJPAEBCTSA-N
XLogP3.88
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.59
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

(2S)-N-[(1R)-1-(2,8-dioxa-5-aza-1-boranuidabicyclo[3.3.0]octan-1-yl)-4-methoxybutyl]-1-[3-phenyl-2-(3-phenylpropanoylamino)propanoyl]pyrrolidine-2-carboxamide
CID 58940071
benzyl N-[(2R)-1-[(2S)-2-[[(1S)-4-methoxy-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 131875311
[(1R)-4-methoxy-1-[[(2S)-1-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]butyl]boronic acid
CID 11443873
[4-methoxy-1-[[1-[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]butyl]boronic acid
CID 21057641
lithium [(1S)-4-methoxy-1-[[1-[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]butyl]boronic acid
CID 25052648
sodium hydroxy-[(1R)-4-methoxy-1-[[1-[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]butyl]borinate
CID 162305049
[(1R)-4,4-dibromo-1-[[(2S)-1-[(2S)-2-(5-oxopentanoylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]butyl]-trihydroxyboranuide
CID 16740934
(2S)-1-[(2R)-2-acetamido-3-phenylpropanoyl]-N-[(1R)-4-(diaminomethylideneamino)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]pyrrolidine-2-carboxamide
CID 10077208
benzyl N-[(2S)-1-[(2S)-2-[[5-hydrazinyl-5-sulfanylidene-1-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate;hydrobromide
CID 73355715
(2S)-1-[(2S)-2-(3-phenylpropanoylamino)propanoyl]pyrrolidine-2-carboxylic acid
CID 54268836
[(3R)-6-methoxy-1-oxo-1-[(2S)-1-[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidin-2-yl]hexan-3-yl]boronic acid
CID 59163325
(2S)-2-[[2-[[(2S)-1-[(2S)-2-(hexadecanoylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-(4-hydroxyphenyl)butanoic acid
CID 135254963

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-methoxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]-1-[3-phenyl-2-(3-phenylpropanoylamino)propanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[4-methoxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]-1-[3-phenyl-2-(3-phenylpropanoylamino)propanoyl]pyrrolidine-2-carboxamide (CID 58940073) is (2S)-N-[4-methoxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]-1-[3-phenyl-2-(3-phenylpropanoylamino)propanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[4-methoxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]-1-[3-phenyl-2-(3-phenylpropanoylamino)propanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[4-methoxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]-1-[3-phenyl-2-(3-phenylpropanoylamino)propanoyl]pyrrolidine-2-carboxamide is COCCCC(NC(=O)[C@@H]1CCCN1C(=O)C(Cc1ccccc1)NC(=O)CCc1ccccc1)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of (2S)-N-[4-methoxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]-1-[3-phenyl-2-(3-phenylpropanoylamino)propanoyl]pyrrolidine-2-carboxamide?
The InChIKey is WZXJIDMEFDHPPL-VJPAEBCTSA-N. The full InChI is InChI=1S/C34H48BN3O6/c1-33(2)34(3,4)44-35(43-33)29(19-13-23-42-5)37-31(40)28-18-12-22-38(28)32(41)27(24-26-16-10-7-11-17-26)36-30(39)21-20-25-14-8-6-9-15-25/h6-11,14-17,27-29H,12-13,18-24H2,1-5H3,(H,36,39)(H,37,40)/t27?,28-,29?/m0/s1.
What are the key properties of (2S)-N-[4-methoxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]-1-[3-phenyl-2-(3-phenylpropanoylamino)propanoyl]pyrrolidine-2-carboxamide?
(2S)-N-[4-methoxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]-1-[3-phenyl-2-(3-phenylpropanoylamino)propanoyl]pyrrolidine-2-carboxamide has a molecular weight of 605.59 g/mol, XLogP of 3.88, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-methoxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]-1-[3-phenyl-2-(3-phenylpropanoylamino)propanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 58940073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).