2-[[5-[(8-amino-3,6,10,13,15,18-hexazabicyclo[6.6.4]octadecan-1-yl)amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

C26H45N9O5 — CID 76813103

IUPAC2-[[5-[(8-amino-3,6,10,13,15,18-hexazabicyclo[6.6.4]octadecan-1-yl)amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILESNC12CNCCNCC(NC(=O)CCCC(=O)NC(Cc3ccc(O)cc3)C(=O)O)(CNCCNC1)NCCN2
InChIInChI=1S/C26H45N9O5/c27-25-15-28-8-10-30-17-26(33-13-12-32-25,18-31-11-9-29-16-25)35-23(38)3-1-2-22(37)34-21(24(39)40)14-19-4-6-20(36)7-5-19/h4-7,21,28-33,36H,1-3,8-18,27H2,(H,34,37)(H,35,38)(H,39,40)
InChIKeyPFBUMTNMBQXKII-UHFFFAOYSA-N
MW563.70 g/mol
LogP-3.29
Rot. Bonds9

About 2-[[5-[(8-amino-3,6,10,13,15,18-hexazabicyclo[6.6.4]octadecan-1-yl)amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

2-[[5-[(8-amino-3,6,10,13,15,18-hexazabicyclo[6.6.4]octadecan-1-yl)amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 76813103) has the molecular formula C26H45N9O5 and a molecular weight of 563.70 g/mol. Its IUPAC name is 2-[[5-[(8-amino-3,6,10,13,15,18-hexazabicyclo[6.6.4]octadecan-1-yl)amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-[[5-[(8-amino-3,6,10,13,15,18-hexazabicyclo[6.6.4]octadecan-1-yl)amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
PubChem CID76813103
Molecular FormulaC26H45N9O5
Molecular Weight563.70 g/mol
Exact Mass563.35
IUPAC Name2-[[5-[(8-amino-3,6,10,13,15,18-hexazabicyclo[6.6.4]octadecan-1-yl)amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILESNC12CNCCNCC(NC(=O)CCCC(=O)NC(Cc3ccc(O)cc3)C(=O)O)(CNCCNC1)NCCN2
InChIInChI=1S/C26H45N9O5/c27-25-15-28-8-10-30-17-26(33-13-12-32-25,18-31-11-9-29-16-25)35-23(38)3-1-2-22(37)34-21(24(39)40)14-19-4-6-20(36)7-5-19/h4-7,21,28-33,36H,1-3,8-18,27H2,(H,34,37)(H,35,38)(H,39,40)
InChIKeyPFBUMTNMBQXKII-UHFFFAOYSA-N
XLogP-3.29
TPSA213.93 Ų
H-Bond Donors11
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500563.70
LogP ≤ 5-3.29
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1011

Analyze 2-[[5-[(8-amino-3,6,10,13,15,18-hexazabicyclo[6.6.4]octadecan-1-yl)amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[5-[[11-amino-11-[(2-aminoethylamino)methyl]-4-methyl-1,3,6,9-tetrazacycloundec-4-yl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 90872071
N-[(2S)-1-[[6-[(1-amino-1-oxo-3-sulfanylpropan-2-yl)amino]-6-oxohexyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-N'-(8-methyl-3,6,10,13,15,18-hexazabicyclo[6.6.4]octadecan-1-yl)pentanediamide
CID 130207367
2-(6-aminohexanoylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 61156802
2-(3-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoic acid;hydrochloride
CID 139026475
4-[[(1R)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid
CID 95290073
(2R)-3-(4-hydroxyphenyl)-2-(icosanoylamino)propanoic acid
CID 6709905
5-[[8-[[5-[[1-[[6-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-6-oxohexyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoyl]amino]-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl]amino]-5-oxopentanoic acid
CID 130207346
(2R)-3-(4-hydroxyphenyl)-2-(4-methoxybutanoylamino)propanoic acid
CID 104904437
N-[(2S)-10-[(1-amino-1-oxo-3-sulfanylpropan-2-yl)amino]-1-(4-hydroxyphenyl)-3,10-dioxodecan-2-yl]-N'-[8-(butanoylamino)-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl]pentanediamide
CID 160962901
(2R)-3-(4-hydroxyphenyl)-2-(4-methylpentanoylamino)propanoic acid
CID 28777757
(2R)-2-[(2-chloroacetyl)amino]-3-(4-hydroxyphenyl)propanoic acid
CID 25021406
(2S)-3-(4-hydroxyphenyl)-2-[3-(propan-2-ylamino)propanoylamino]propanoic acid
CID 61162507

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(8-amino-3,6,10,13,15,18-hexazabicyclo[6.6.4]octadecan-1-yl)amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The IUPAC name of 2-[[5-[(8-amino-3,6,10,13,15,18-hexazabicyclo[6.6.4]octadecan-1-yl)amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (CID 76813103) is 2-[[5-[(8-amino-3,6,10,13,15,18-hexazabicyclo[6.6.4]octadecan-1-yl)amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.
What is the SMILES notation for 2-[[5-[(8-amino-3,6,10,13,15,18-hexazabicyclo[6.6.4]octadecan-1-yl)amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The canonical SMILES for 2-[[5-[(8-amino-3,6,10,13,15,18-hexazabicyclo[6.6.4]octadecan-1-yl)amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is NC12CNCCNCC(NC(=O)CCCC(=O)NC(Cc3ccc(O)cc3)C(=O)O)(CNCCNC1)NCCN2.
What is the InChIKey of 2-[[5-[(8-amino-3,6,10,13,15,18-hexazabicyclo[6.6.4]octadecan-1-yl)amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The InChIKey is PFBUMTNMBQXKII-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H45N9O5/c27-25-15-28-8-10-30-17-26(33-13-12-32-25,18-31-11-9-29-16-25)35-23(38)3-1-2-22(37)34-21(24(39)40)14-19-4-6-20(36)7-5-19/h4-7,21,28-33,36H,1-3,8-18,27H2,(H,34,37)(H,35,38)(H,39,40).
What are the key properties of 2-[[5-[(8-amino-3,6,10,13,15,18-hexazabicyclo[6.6.4]octadecan-1-yl)amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
2-[[5-[(8-amino-3,6,10,13,15,18-hexazabicyclo[6.6.4]octadecan-1-yl)amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 563.70 g/mol, XLogP of -3.29, 9 rotatable bonds, 11 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(8-amino-3,6,10,13,15,18-hexazabicyclo[6.6.4]octadecan-1-yl)amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 76813103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).