CID 163384989

C25H39BN4O6 — CID 163384989

IUPAC—
SMILES[B]C(=O)OCc1ccc(NC(=O)CNC(=O)C(NC(=O)CC(C)(C)OCCC(C)(C)N)C(C)C)cc1
InChIInChI=1S/C25H39BN4O6/c1-16(2)21(30-19(31)13-25(5,6)36-12-11-24(3,4)27)22(33)28-14-20(32)29-18-9-7-17(8-10-18)15-35-23(26)34/h7-10,16,21H,11-15,27H2,1-6H3,(H,28,33)(H,29,32)(H,30,31)
InChIKeyORUUPINGSQSLJM-UHFFFAOYSA-N
MW502.42 g/mol
LogP2.00
Rot. Bonds14

About CID 163384989

CID 163384989 (PubChem CID 163384989) has the molecular formula C25H39BN4O6 and a molecular weight of 502.42 g/mol.

Molecular Properties

Compound NameCID 163384989
PubChem CID163384989
Molecular FormulaC25H39BN4O6
Molecular Weight502.42 g/mol
Exact Mass502.30
IUPAC Name—
SMILES[B]C(=O)OCc1ccc(NC(=O)CNC(=O)C(NC(=O)CC(C)(C)OCCC(C)(C)N)C(C)C)cc1
InChIInChI=1S/C25H39BN4O6/c1-16(2)21(30-19(31)13-25(5,6)36-12-11-24(3,4)27)22(33)28-14-20(32)29-18-9-7-17(8-10-18)15-35-23(26)34/h7-10,16,21H,11-15,27H2,1-6H3,(H,28,33)(H,29,32)(H,30,31)
InChIKeyORUUPINGSQSLJM-UHFFFAOYSA-N
XLogP2.00
TPSA148.85 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.42
LogP ≤ 52.00
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

[4-[[2-[[2-[[3-(3-amino-3-methylbutoxy)-3-sulfanylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl hydrogen carbonate;ethane
CID 163384664
CID 177226802
CID 177226802
CID 170596727
CID 170596727
[4-[[2-[[2-[4-(3-amino-3-methylbutoxy)pentanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl phosphanylformate
CID 170115017
[4-[[2-[[2-[[3-(2-acetamido-2-methylpropoxy)-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N,N-dimethylcarbamate
CID 166700927
CID 169195735
CID 169195735
CID 163384887
CID 163384887
[4-[[2-[[3-methyl-2-[[2,2,4,4,6-pentamethyl-6-(3-methylbutoxy)heptanoyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl acetate;propylurea
CID 167483748
[4-[[2-[[2-[[4-[3-[[4-(2-ethyl-5-methylhexanoyl)benzoyl]amino]-3-methylbutoxy]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl propanoate
CID 178093762
[4-[[2-[[2-[[2-[[5-amino-5-oxo-2-(propan-2-ylamino)pentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl 2-methylpropanoate
CID 171804759
[4-[[2-[[3-methyl-2-[[2-(propan-2-ylamino)acetyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl formate
CID 171804617
[4-[[2-[[2-(butanoylamino)-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-methyl-N-(3-methylbutan-2-yl)carbamate
CID 139542635

Frequently Asked Questions

What is the IUPAC name of CID 163384989?
The IUPAC name of CID 163384989 (CID 163384989) is not available.
What is the SMILES notation for CID 163384989?
The canonical SMILES for CID 163384989 is [B]C(=O)OCc1ccc(NC(=O)CNC(=O)C(NC(=O)CC(C)(C)OCCC(C)(C)N)C(C)C)cc1.
What is the InChIKey of CID 163384989?
The InChIKey is ORUUPINGSQSLJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39BN4O6/c1-16(2)21(30-19(31)13-25(5,6)36-12-11-24(3,4)27)22(33)28-14-20(32)29-18-9-7-17(8-10-18)15-35-23(26)34/h7-10,16,21H,11-15,27H2,1-6H3,(H,28,33)(H,29,32)(H,30,31).
What are the key properties of CID 163384989?
CID 163384989 has a molecular weight of 502.42 g/mol, XLogP of 2.00, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163384989 is sourced from PubChem (CID 163384989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).