[4-methoxy-1-[[1-[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]butyl]boronic acid

C27H36BN3O7 — CID 21057641

IUPAC[4-methoxy-1-[[1-[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]butyl]boronic acid
SMILESCOCCCC(NC(=O)C1CCCN1C(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1)B(O)O
InChIInChI=1S/C27H36BN3O7/c1-37-17-9-15-24(28(35)36)30-25(32)23-14-8-16-31(23)26(33)22(18-20-10-4-2-5-11-20)29-27(34)38-19-21-12-6-3-7-13-21/h2-7,10-13,22-24,35-36H,8-9,14-19H2,1H3,(H,29,34)(H,30,32)
InChIKeyPAOGOXGDGABPSC-UHFFFAOYSA-N
MW525.41 g/mol
LogP1.44
Rot. Bonds13

About [4-methoxy-1-[[1-[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]butyl]boronic acid

[4-methoxy-1-[[1-[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]butyl]boronic acid (PubChem CID 21057641) has the molecular formula C27H36BN3O7 and a molecular weight of 525.41 g/mol. Its IUPAC name is [4-methoxy-1-[[1-[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]butyl]boronic acid.

Molecular Properties

Compound Name[4-methoxy-1-[[1-[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]butyl]boronic acid
PubChem CID21057641
Molecular FormulaC27H36BN3O7
Molecular Weight525.41 g/mol
Exact Mass525.26
IUPAC Name[4-methoxy-1-[[1-[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]butyl]boronic acid
SMILESCOCCCC(NC(=O)C1CCCN1C(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1)B(O)O
InChIInChI=1S/C27H36BN3O7/c1-37-17-9-15-24(28(35)36)30-25(32)23-14-8-16-31(23)26(33)22(18-20-10-4-2-5-11-20)29-27(34)38-19-21-12-6-3-7-13-21/h2-7,10-13,22-24,35-36H,8-9,14-19H2,1H3,(H,29,34)(H,30,32)
InChIKeyPAOGOXGDGABPSC-UHFFFAOYSA-N
XLogP1.44
TPSA137.43 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.41
LogP ≤ 51.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

[(1R)-4-methoxy-1-[[(2S)-1-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]butyl]boronic acid
CID 11443873
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
[(3R)-6-methoxy-1-oxo-1-[(2S)-1-[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidin-2-yl]hexan-3-yl]boronic acid
CID 59163325
[1-[[1-(2-acetamido-3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-4-aminobutyl]boronic acid
CID 4630068
benzyl (2R)-1-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate
CID 155936774
benzyl N-[(2R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 58683515
benzyl N-[1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 59188244
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
(2S)-3-phenyl-2-[[(2S)-1-[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 53249330
benzyl N-[(2R)-1-oxo-3-phenyl-1-[(2S)-2-[[1,1,1-trifluoro-2-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-3-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]carbamate
CID 67905238
(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

Frequently Asked Questions

What is the IUPAC name of [4-methoxy-1-[[1-[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]butyl]boronic acid?
The IUPAC name of [4-methoxy-1-[[1-[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]butyl]boronic acid (CID 21057641) is [4-methoxy-1-[[1-[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]butyl]boronic acid.
What is the SMILES notation for [4-methoxy-1-[[1-[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]butyl]boronic acid?
The canonical SMILES for [4-methoxy-1-[[1-[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]butyl]boronic acid is COCCCC(NC(=O)C1CCCN1C(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1)B(O)O.
What is the InChIKey of [4-methoxy-1-[[1-[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]butyl]boronic acid?
The InChIKey is PAOGOXGDGABPSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36BN3O7/c1-37-17-9-15-24(28(35)36)30-25(32)23-14-8-16-31(23)26(33)22(18-20-10-4-2-5-11-20)29-27(34)38-19-21-12-6-3-7-13-21/h2-7,10-13,22-24,35-36H,8-9,14-19H2,1H3,(H,29,34)(H,30,32).
What are the key properties of [4-methoxy-1-[[1-[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]butyl]boronic acid?
[4-methoxy-1-[[1-[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]butyl]boronic acid has a molecular weight of 525.41 g/mol, XLogP of 1.44, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methoxy-1-[[1-[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]butyl]boronic acid is sourced from PubChem (CID 21057641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).