CID 20627181

C20H37BN6O4 — CID 20627181

IUPAC—
SMILES[B]NCCCCC(NC(=O)C(N)CC(C)C)C(=O)N1CCCC1C(=O)NC(C)C(N)=O
InChIInChI=1S/C20H37BN6O4/c1-12(2)11-14(22)18(29)26-15(7-4-5-9-24-21)20(31)27-10-6-8-16(27)19(30)25-13(3)17(23)28/h12-16,24H,4-11,22H2,1-3H3,(H2,23,28)(H,25,30)(H,26,29)
InChIKeyMJXUIYLEOOMKTD-UHFFFAOYSA-N
MW436.37 g/mol
LogP-1.33
Rot. Bonds13

About CID 20627181

CID 20627181 (PubChem CID 20627181) has the molecular formula C20H37BN6O4 and a molecular weight of 436.37 g/mol.

Molecular Properties

Compound NameCID 20627181
PubChem CID20627181
Molecular FormulaC20H37BN6O4
Molecular Weight436.37 g/mol
Exact Mass436.30
IUPAC Name—
SMILES[B]NCCCCC(NC(=O)C(N)CC(C)C)C(=O)N1CCCC1C(=O)NC(C)C(N)=O
InChIInChI=1S/C20H37BN6O4/c1-12(2)11-14(22)18(29)26-15(7-4-5-9-24-21)20(31)27-10-6-8-16(27)19(30)25-13(3)17(23)28/h12-16,24H,4-11,22H2,1-3H3,(H2,23,28)(H,25,30)(H,26,29)
InChIKeyMJXUIYLEOOMKTD-UHFFFAOYSA-N
XLogP-1.33
TPSA159.65 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.37
LogP ≤ 5-1.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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

5-amino-2-[[1-[2-[(2-amino-4-methylpentanoyl)amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
CID 22704719
(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid
CID 175831171
(2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 10649420
1-[(2R)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid
CID 133113209
(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
2-[[6-amino-2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]propanoic acid
CID 18300156
(2S)-1-[(2S,3R)-3-amino-2-hydroxy-5-methylhexanoyl]-N-[(2S)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 11724034
2-[[1-[2-[(2-amino-4-methylpentanoyl)amino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 22703921
5-amino-2-[2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-5-oxopentanoic acid
CID 18299943
2-[[1-[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 18304967
1-[2-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid
CID 18298857
2-[[1-[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 18304977

Frequently Asked Questions

What is the IUPAC name of CID 20627181?
The IUPAC name of CID 20627181 (CID 20627181) is not available.
What is the SMILES notation for CID 20627181?
The canonical SMILES for CID 20627181 is [B]NCCCCC(NC(=O)C(N)CC(C)C)C(=O)N1CCCC1C(=O)NC(C)C(N)=O.
What is the InChIKey of CID 20627181?
The InChIKey is MJXUIYLEOOMKTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37BN6O4/c1-12(2)11-14(22)18(29)26-15(7-4-5-9-24-21)20(31)27-10-6-8-16(27)19(30)25-13(3)17(23)28/h12-16,24H,4-11,22H2,1-3H3,(H2,23,28)(H,25,30)(H,26,29).
What are the key properties of CID 20627181?
CID 20627181 has a molecular weight of 436.37 g/mol, XLogP of -1.33, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 20627181 is sourced from PubChem (CID 20627181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).