CID 174991169

C16H24BN4O6 — CID 174991169

IUPAC—
SMILESCC(C)CC(NC(=O)c1cnccn1)C(=O)N1CCC[C@H]1C(=O)O.O[B]O
InChIInChI=1S/C16H22N4O4.BH2O2/c1-10(2)8-11(19-14(21)12-9-17-5-6-18-12)15(22)20-7-3-4-13(20)16(23)24;2-1-3/h5-6,9-11,13H,3-4,7-8H2,1-2H3,(H,19,21)(H,23,24);2-3H/t11?,13-;/m0./s1
InChIKeyLOLBSCRRMKCBBX-IYWIJXFJSA-N
MW379.20 g/mol
LogP-0.80
Rot. Bonds6

About CID 174991169

CID 174991169 (PubChem CID 174991169) has the molecular formula C16H24BN4O6 and a molecular weight of 379.20 g/mol.

Molecular Properties

Compound NameCID 174991169
PubChem CID174991169
Molecular FormulaC16H24BN4O6
Molecular Weight379.20 g/mol
Exact Mass379.18
IUPAC Name—
SMILESCC(C)CC(NC(=O)c1cnccn1)C(=O)N1CCC[C@H]1C(=O)O.O[B]O
InChIInChI=1S/C16H22N4O4.BH2O2/c1-10(2)8-11(19-14(21)12-9-17-5-6-18-12)15(22)20-7-3-4-13(20)16(23)24;2-1-3/h5-6,9-11,13H,3-4,7-8H2,1-2H3,(H,19,21)(H,23,24);2-3H/t11?,13-;/m0./s1
InChIKeyLOLBSCRRMKCBBX-IYWIJXFJSA-N
XLogP-0.80
TPSA152.95 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.20
LogP ≤ 5-0.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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CID 18749384
1-[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 18236759
1-[2-[(5-chloro-1-methylindole-2-carbonyl)amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 4965731
1-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 18748106
(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 10410104
(2R)-1-[(2S)-2-[[(1S)-1-carboxy-3-methylbutyl]carbamoylamino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid
CID 118874135
(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 56960027
1-[1-[2-[(2-amino-3-methylpentanoyl)amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 18295694
1-[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 18250669
1-[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 18247916
(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 175967946

Frequently Asked Questions

What is the IUPAC name of CID 174991169?
The IUPAC name of CID 174991169 (CID 174991169) is not available.
What is the SMILES notation for CID 174991169?
The canonical SMILES for CID 174991169 is CC(C)CC(NC(=O)c1cnccn1)C(=O)N1CCC[C@H]1C(=O)O.O[B]O.
What is the InChIKey of CID 174991169?
The InChIKey is LOLBSCRRMKCBBX-IYWIJXFJSA-N. The full InChI is InChI=1S/C16H22N4O4.BH2O2/c1-10(2)8-11(19-14(21)12-9-17-5-6-18-12)15(22)20-7-3-4-13(20)16(23)24;2-1-3/h5-6,9-11,13H,3-4,7-8H2,1-2H3,(H,19,21)(H,23,24);2-3H/t11?,13-;/m0./s1.
What are the key properties of CID 174991169?
CID 174991169 has a molecular weight of 379.20 g/mol, XLogP of -0.80, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174991169 is sourced from PubChem (CID 174991169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).