[(1R)-1-[[1-[(2R)-3,3-diphenyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrole-2-carbonyl]amino]-2-methylpropyl]boronic acid

C32H34BN3O6 — CID 5289425

IUPAC[(1R)-1-[[1-[(2R)-3,3-diphenyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrole-2-carbonyl]amino]-2-methylpropyl]boronic acid
SMILESCC(C)[C@H](NC(=O)c1cccn1C(=O)[C@H](NC(=O)OCc1ccccc1)C(c1ccccc1)c1ccccc1)B(O)O
InChIInChI=1S/C32H34BN3O6/c1-22(2)29(33(40)41)35-30(37)26-19-12-20-36(26)31(38)28(34-32(39)42-21-23-13-6-3-7-14-23)27(24-15-8-4-9-16-24)25-17-10-5-11-18-25/h3-20,22,27-29,40-41H,21H2,1-2H3,(H,34,39)(H,35,37)/t28-,29+/m1/s1
InChIKeyHDJOUHBCHJHXKC-WDYNHAJCSA-N
MW567.45 g/mol
LogP4.02
Rot. Bonds11

About [(1R)-1-[[1-[(2R)-3,3-diphenyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrole-2-carbonyl]amino]-2-methylpropyl]boronic acid

[(1R)-1-[[1-[(2R)-3,3-diphenyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrole-2-carbonyl]amino]-2-methylpropyl]boronic acid (PubChem CID 5289425) has the molecular formula C32H34BN3O6 and a molecular weight of 567.45 g/mol. Its IUPAC name is [(1R)-1-[[1-[(2R)-3,3-diphenyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrole-2-carbonyl]amino]-2-methylpropyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[[1-[(2R)-3,3-diphenyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrole-2-carbonyl]amino]-2-methylpropyl]boronic acid
PubChem CID5289425
Molecular FormulaC32H34BN3O6
Molecular Weight567.45 g/mol
Exact Mass567.25
IUPAC Name[(1R)-1-[[1-[(2R)-3,3-diphenyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrole-2-carbonyl]amino]-2-methylpropyl]boronic acid
SMILESCC(C)[C@H](NC(=O)c1cccn1C(=O)[C@H](NC(=O)OCc1ccccc1)C(c1ccccc1)c1ccccc1)B(O)O
InChIInChI=1S/C32H34BN3O6/c1-22(2)29(33(40)41)35-30(37)26-19-12-20-36(26)31(38)28(34-32(39)42-21-23-13-6-3-7-14-23)27(24-15-8-4-9-16-24)25-17-10-5-11-18-25/h3-20,22,27-29,40-41H,21H2,1-2H3,(H,34,39)(H,35,37)/t28-,29+/m1/s1
InChIKeyHDJOUHBCHJHXKC-WDYNHAJCSA-N
XLogP4.02
TPSA129.89 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.45
LogP ≤ 54.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[1-[(2R)-3,3-diphenyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrole-2-carbonyl]amino]-2-methylpropyl]boronic acid?
The IUPAC name of [(1R)-1-[[1-[(2R)-3,3-diphenyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrole-2-carbonyl]amino]-2-methylpropyl]boronic acid (CID 5289425) is [(1R)-1-[[1-[(2R)-3,3-diphenyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrole-2-carbonyl]amino]-2-methylpropyl]boronic acid.
What is the SMILES notation for [(1R)-1-[[1-[(2R)-3,3-diphenyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrole-2-carbonyl]amino]-2-methylpropyl]boronic acid?
The canonical SMILES for [(1R)-1-[[1-[(2R)-3,3-diphenyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrole-2-carbonyl]amino]-2-methylpropyl]boronic acid is CC(C)[C@H](NC(=O)c1cccn1C(=O)[C@H](NC(=O)OCc1ccccc1)C(c1ccccc1)c1ccccc1)B(O)O.
What is the InChIKey of [(1R)-1-[[1-[(2R)-3,3-diphenyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrole-2-carbonyl]amino]-2-methylpropyl]boronic acid?
The InChIKey is HDJOUHBCHJHXKC-WDYNHAJCSA-N. The full InChI is InChI=1S/C32H34BN3O6/c1-22(2)29(33(40)41)35-30(37)26-19-12-20-36(26)31(38)28(34-32(39)42-21-23-13-6-3-7-14-23)27(24-15-8-4-9-16-24)25-17-10-5-11-18-25/h3-20,22,27-29,40-41H,21H2,1-2H3,(H,34,39)(H,35,37)/t28-,29+/m1/s1.
What are the key properties of [(1R)-1-[[1-[(2R)-3,3-diphenyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrole-2-carbonyl]amino]-2-methylpropyl]boronic acid?
[(1R)-1-[[1-[(2R)-3,3-diphenyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrole-2-carbonyl]amino]-2-methylpropyl]boronic acid has a molecular weight of 567.45 g/mol, XLogP of 4.02, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[[1-[(2R)-3,3-diphenyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrole-2-carbonyl]amino]-2-methylpropyl]boronic acid is sourced from PubChem (CID 5289425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).