CID 163370085

C24H26B2N3O7 — CID 163370085

IUPAC—
SMILESCNCC=O.O=CC1CC(NC(=O)c2ccc3c(c2)[B]OC3)CN1C(=O)c1ccc2c(c1)B(O)OC2
InChIInChI=1S/C21H19B2N2O6.C3H7NO/c26-9-17-7-16(24-20(27)12-1-3-14-10-30-22-18(14)5-12)8-25(17)21(28)13-2-4-15-11-31-23(29)19(15)6-13;1-4-2-3-5/h1-6,9,16-17,29H,7-8,10-11H2,(H,24,27);3-4H,2H2,1H3
InChIKeyXGOCWFGSALTQEU-UHFFFAOYSA-N
MW490.11 g/mol
LogP-1.70
Rot. Bonds6

About CID 163370085

CID 163370085 (PubChem CID 163370085) has the molecular formula C24H26B2N3O7 and a molecular weight of 490.11 g/mol.

Molecular Properties

Compound NameCID 163370085
PubChem CID163370085
Molecular FormulaC24H26B2N3O7
Molecular Weight490.11 g/mol
Exact Mass490.20
IUPAC Name—
SMILESCNCC=O.O=CC1CC(NC(=O)c2ccc3c(c2)[B]OC3)CN1C(=O)c1ccc2c(c1)B(O)OC2
InChIInChI=1S/C21H19B2N2O6.C3H7NO/c26-9-17-7-16(24-20(27)12-1-3-14-10-30-22-18(14)5-12)8-25(17)21(28)13-2-4-15-11-31-23(29)19(15)6-13;1-4-2-3-5/h1-6,9,16-17,29H,7-8,10-11H2,(H,24,27);3-4H,2H2,1H3
InChIKeyXGOCWFGSALTQEU-UHFFFAOYSA-N
XLogP-1.70
TPSA134.27 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.11
LogP ≤ 5-1.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[[(2S,4S)-1-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidine-2-carbonyl]amino]cyclopentyl]acetic acid
CID 170523692
(3S)-3-[[(2S)-1-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidine-2-carbonyl]amino]-5-methylhexanoic acid
CID 170597407
(2S)-2-[[(2S,4R)-1-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidine-2-carbonyl]amino]pentanedioic acid
CID 170523680
2-[[(2S)-1-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidine-2-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 170597662
(3R)-3-[[(4R)-1-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 170523745
3-[[(2S,4R)-1-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidine-2-carbonyl]amino]-3-(2-methoxyphenyl)propanoic acid
CID 174145984
(2,5-dioxopyrrolidin-1-yl) (3S)-4-hydroxy-3-[[(2S,4R)-1-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidine-2-carbonyl]amino]butanoate
CID 170523645
3-[[(2S,4R)-1-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidine-2-carbonyl]amino]-4-(4-hydroxyphenyl)butanoic acid
CID 174145949
(2,5-dioxopyrrolidin-1-yl) (3S)-4-amino-3-[[(2S,4R)-1-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidine-2-carbonyl]amino]-4-oxobutanoate
CID 170523654
(2,5-dioxopyrrolidin-1-yl) 2-[[(2S,4R)-1-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidine-2-carbonyl]amino]cyclopentane-1-carboxylate
CID 170523712
(2,5-dioxopyrrolidin-1-yl) (3S,4R)-4-hydroxy-3-[[(2S,4R)-1-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4-[[1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carbonyl]amino]pyrrolidine-2-carbonyl]amino]pentanoate
CID 170523624
1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-4,4-dimethoxybutan-1-one
CID 147159189

Frequently Asked Questions

What is the IUPAC name of CID 163370085?
The IUPAC name of CID 163370085 (CID 163370085) is not available.
What is the SMILES notation for CID 163370085?
The canonical SMILES for CID 163370085 is CNCC=O.O=CC1CC(NC(=O)c2ccc3c(c2)[B]OC3)CN1C(=O)c1ccc2c(c1)B(O)OC2.
What is the InChIKey of CID 163370085?
The InChIKey is XGOCWFGSALTQEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19B2N2O6.C3H7NO/c26-9-17-7-16(24-20(27)12-1-3-14-10-30-22-18(14)5-12)8-25(17)21(28)13-2-4-15-11-31-23(29)19(15)6-13;1-4-2-3-5/h1-6,9,16-17,29H,7-8,10-11H2,(H,24,27);3-4H,2H2,1H3.
What are the key properties of CID 163370085?
CID 163370085 has a molecular weight of 490.11 g/mol, XLogP of -1.70, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163370085 is sourced from PubChem (CID 163370085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).