CID 59872885

C18H30B3N7O6 — CID 59872885

IUPAC—
SMILES[B]CC(=O)N(CCNC(=O)CN(CCNC(=O)CN(CCN)C(=O)C[B])C(=O)C[B])CC(N)=O
InChIInChI=1S/C18H30B3N7O6/c19-7-16(32)26(4-1-22)11-14(30)25-3-6-28(18(34)9-21)12-15(31)24-2-5-27(10-13(23)29)17(33)8-20/h1-12,22H2,(H2,23,29)(H,24,31)(H,25,30)
InChIKeyWFSJZXJMYYXUHZ-UHFFFAOYSA-N
MW472.92 g/mol
LogP-5.09
Rot. Bonds17

About CID 59872885

CID 59872885 (PubChem CID 59872885) has the molecular formula C18H30B3N7O6 and a molecular weight of 472.92 g/mol.

Molecular Properties

Compound NameCID 59872885
PubChem CID59872885
Molecular FormulaC18H30B3N7O6
Molecular Weight472.92 g/mol
Exact Mass473.25
IUPAC Name—
SMILES[B]CC(=O)N(CCNC(=O)CN(CCNC(=O)CN(CCN)C(=O)C[B])C(=O)C[B])CC(N)=O
InChIInChI=1S/C18H30B3N7O6/c19-7-16(32)26(4-1-22)11-14(30)25-3-6-28(18(34)9-21)12-15(31)24-2-5-27(10-13(23)29)17(33)8-20/h1-12,22H2,(H2,23,29)(H,24,31)(H,25,30)
InChIKeyWFSJZXJMYYXUHZ-UHFFFAOYSA-N
XLogP-5.09
TPSA188.24 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.92
LogP ≤ 5-5.09
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 156874754
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CID 137125275
3-[(2-amino-2-oxoethyl)-[2-[[2-[[(2S)-2-aminopropyl]-[3-(diaminomethylideneamino)propanoyl]amino]acetyl]amino]ethyl]amino]-3-oxopropanoic acid
CID 72715074
36-[[2-[2-[[2-[2-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]ethyl-propanoylamino]acetyl]amino]ethyl-propanoylamino]acetyl]amino]-N-[2-[(2-amino-2-oxoethyl)-propanoylamino]ethyl]hexatriacontanamide;propane
CID 157336763
2-[[2-[(2-aminoacetyl)-(5-aminopentyl)amino]acetyl]amino]ethyl carbamate
CID 142056349
2-[2-aminoethyl-(2-phosphanylacetyl)amino]-N-methylacetamide
CID 167082502
N-[2-[2-aminoethyl(dodecanoyl)amino]ethyl]dodecanamide
CID 13255836
N-[2-[2-aminoethyl(decanoyl)amino]ethyl]hexadecanamide
CID 102064097
2-(2-aminoethylamino)-N-[2-[[2-[2-aminoethyl-[2-[[2-[[2-[2-aminoethyl-[2-[[2-[[2-[2-aminoethyl-[2-[[2-[(2-amino-2-oxoethyl)-benzylamino]-2-oxoethyl]-benzylamino]-2-oxoethyl]amino]-2-oxoethyl]-benzylamino]-2-oxoethyl]-benzylamino]-2-oxoethyl]amino]-2-oxoethyl]-benzylamino]-2-oxoethyl]-benzylamino]-2-oxoethyl]amino]-2-oxoethyl]-benzylamino]-2-oxoethyl]-N-benzylacetamide
CID 127051217
CID 176678030
CID 176678030
2-[2-[[2-[2-aminoethyl-[2-(6-aminopurin-9-yl)acetyl]amino]acetyl]amino]ethyl-[2-(6-aminopurin-9-yl)acetyl]amino]acetic acid
CID 58403796

Frequently Asked Questions

What is the IUPAC name of CID 59872885?
The IUPAC name of CID 59872885 (CID 59872885) is not available.
What is the SMILES notation for CID 59872885?
The canonical SMILES for CID 59872885 is [B]CC(=O)N(CCNC(=O)CN(CCNC(=O)CN(CCN)C(=O)C[B])C(=O)C[B])CC(N)=O.
What is the InChIKey of CID 59872885?
The InChIKey is WFSJZXJMYYXUHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30B3N7O6/c19-7-16(32)26(4-1-22)11-14(30)25-3-6-28(18(34)9-21)12-15(31)24-2-5-27(10-13(23)29)17(33)8-20/h1-12,22H2,(H2,23,29)(H,24,31)(H,25,30).
What are the key properties of CID 59872885?
CID 59872885 has a molecular weight of 472.92 g/mol, XLogP of -5.09, 17 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59872885 is sourced from PubChem (CID 59872885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).