(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

C32H44BN4O6- — CID 58940071

IUPAC(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
SMILESCOCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)C(Cc1ccccc1)NC(=O)CCc1ccccc1)[B-]12OCCN1CCO2
InChIInChI=1S/C32H44BN4O6/c1-41-21-9-15-29(33-36(19-22-42-33)20-23-43-33)35-31(39)28-14-8-18-37(28)32(40)27(24-26-12-6-3-7-13-26)34-30(38)17-16-25-10-4-2-5-11-25/h2-7,10-13,27-29H,8-9,14-24H2,1H3,(H,34,38)(H,35,39)/q-1/t27?,28-,29-/m0/s1
InChIKeyWXNGMOALCZLERS-KEKPXRHTSA-N
MW591.54 g/mol
LogP2.09
Rot. Bonds14

About (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

(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 (PubChem CID 58940071) has the molecular formula C32H44BN4O6- and a molecular weight of 591.54 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID58940071
Molecular FormulaC32H44BN4O6-
Molecular Weight591.54 g/mol
Exact Mass591.34
IUPAC Name(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
SMILESCOCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)C(Cc1ccccc1)NC(=O)CCc1ccccc1)[B-]12OCCN1CCO2
InChIInChI=1S/C32H44BN4O6/c1-41-21-9-15-29(33-36(19-22-42-33)20-23-43-33)35-31(39)28-14-8-18-37(28)32(40)27(24-26-12-6-3-7-13-26)34-30(38)17-16-25-10-4-2-5-11-25/h2-7,10-13,27-29H,8-9,14-24H2,1H3,(H,34,38)(H,35,39)/q-1/t27?,28-,29-/m0/s1
InChIKeyWXNGMOALCZLERS-KEKPXRHTSA-N
XLogP2.09
TPSA109.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.54
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
[(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-[(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
[1-[[1-(2-acetamido-3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-4-aminobutyl]boronic acid
CID 4630068
methyl (2S)-2-[[(2S)-1-[(2S)-3-[[(2S)-3-[(2S)-2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-3-oxopropyl]disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoate
CID 53496041
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-methyl-2-(3-phenylpropanoylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanediamide
CID 118708109

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)C(Cc1ccccc1)NC(=O)CCc1ccccc1)[B-]12OCCN1CCO2.
What is the InChIKey of (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?
The InChIKey is WXNGMOALCZLERS-KEKPXRHTSA-N. The full InChI is InChI=1S/C32H44BN4O6/c1-41-21-9-15-29(33-36(19-22-42-33)20-23-43-33)35-31(39)28-14-8-18-37(28)32(40)27(24-26-12-6-3-7-13-26)34-30(38)17-16-25-10-4-2-5-11-25/h2-7,10-13,27-29H,8-9,14-24H2,1H3,(H,34,38)(H,35,39)/q-1/t27?,28-,29-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 591.54 g/mol, XLogP of 2.09, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 58940071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).