CID 67335724

C23H30BN2O7 — CID 67335724

IUPAC—
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O.O[B]O
InChIInChI=1S/C23H28N2O5.BH2O2/c1-16(2)13-19(25-23(29)30-15-18-11-7-4-8-12-18)21(26)24-20(22(27)28)14-17-9-5-3-6-10-17;2-1-3/h3-12,16,19-20H,13-15H2,1-2H3,(H,24,26)(H,25,29)(H,27,28);2-3H/t19-,20-;/m0./s1
InChIKeyZYVOAWHPZKMMGF-FKLPMGAJSA-N
MW457.31 g/mol
LogP1.64
Rot. Bonds10

About CID 67335724

CID 67335724 (PubChem CID 67335724) has the molecular formula C23H30BN2O7 and a molecular weight of 457.31 g/mol.

Molecular Properties

Compound NameCID 67335724
PubChem CID67335724
Molecular FormulaC23H30BN2O7
Molecular Weight457.31 g/mol
Exact Mass457.21
IUPAC Name—
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O.O[B]O
InChIInChI=1S/C23H28N2O5.BH2O2/c1-16(2)13-19(25-23(29)30-15-18-11-7-4-8-12-18)21(26)24-20(22(27)28)14-17-9-5-3-6-10-17;2-1-3/h3-12,16,19-20H,13-15H2,1-2H3,(H,24,26)(H,25,29)(H,27,28);2-3H/t19-,20-;/m0./s1
InChIKeyZYVOAWHPZKMMGF-FKLPMGAJSA-N
XLogP1.64
TPSA145.19 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.31
LogP ≤ 51.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid;1-methylsulfonylethene
CID 69028391
2-diazoacetaldehyde;(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoic acid
CID 173250725
4-methyl-2-[2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoylamino]pentanoic acid
CID 70145371
(2S)-3-phenyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoic acid
CID 59254472
benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-4-fluoro-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 102330816
benzyl (4S)-4-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]-2,3-dioxo-5-phenylpentanoate
CID 90663135
2,4-bis(2,6-dimethylphenyl)-3-oxopentanedioic acid;(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoic acid
CID 67632044
methyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
CID 7237625
(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoic acid
CID 6992475
(2R)-2-[[(2R)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoic acid
CID 78319243
(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-3-hydroxy-2-[[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 102508549
(2S)-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]pentanedioic acid
CID 102001257

Frequently Asked Questions

What is the IUPAC name of CID 67335724?
The IUPAC name of CID 67335724 (CID 67335724) is not available.
What is the SMILES notation for CID 67335724?
The canonical SMILES for CID 67335724 is CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O.O[B]O.
What is the InChIKey of CID 67335724?
The InChIKey is ZYVOAWHPZKMMGF-FKLPMGAJSA-N. The full InChI is InChI=1S/C23H28N2O5.BH2O2/c1-16(2)13-19(25-23(29)30-15-18-11-7-4-8-12-18)21(26)24-20(22(27)28)14-17-9-5-3-6-10-17;2-1-3/h3-12,16,19-20H,13-15H2,1-2H3,(H,24,26)(H,25,29)(H,27,28);2-3H/t19-,20-;/m0./s1.
What are the key properties of CID 67335724?
CID 67335724 has a molecular weight of 457.31 g/mol, XLogP of 1.64, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 67335724 is sourced from PubChem (CID 67335724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).