[(1S)-1-[[(1S)-2-dibenzofuran-3-yl-1-(2H-tetrazol-5-yl)ethyl]amino]-3-naphthalen-1-ylpropyl]phosphonic acid

C28H26N5O4P — CID 10627296

IUPAC[(1S)-1-[[(1S)-2-dibenzofuran-3-yl-1-(2H-tetrazol-5-yl)ethyl]amino]-3-naphthalen-1-ylpropyl]phosphonic acid
SMILESO=P(O)(O)[C@@H](CCc1cccc2ccccc12)N[C@@H](Cc1ccc2c(c1)oc1ccccc12)c1nn[nH]n1
InChIInChI=1S/C28H26N5O4P/c34-38(35,36)27(15-13-20-8-5-7-19-6-1-2-9-21(19)20)29-24(28-30-32-33-31-28)16-18-12-14-23-22-10-3-4-11-25(22)37-26(23)17-18/h1-12,14,17,24,27,29H,13,15-16H2,(H2,34,35,36)(H,30,31,32,33)/t24-,27-/m0/s1
InChIKeyTUPJIGTXAYPCTF-IGKIAQTJSA-N
MW527.52 g/mol
LogP5.26
Rot. Bonds9

About [(1S)-1-[[(1S)-2-dibenzofuran-3-yl-1-(2H-tetrazol-5-yl)ethyl]amino]-3-naphthalen-1-ylpropyl]phosphonic acid

[(1S)-1-[[(1S)-2-dibenzofuran-3-yl-1-(2H-tetrazol-5-yl)ethyl]amino]-3-naphthalen-1-ylpropyl]phosphonic acid (PubChem CID 10627296) has the molecular formula C28H26N5O4P and a molecular weight of 527.52 g/mol. Its IUPAC name is [(1S)-1-[[(1S)-2-dibenzofuran-3-yl-1-(2H-tetrazol-5-yl)ethyl]amino]-3-naphthalen-1-ylpropyl]phosphonic acid.

Molecular Properties

Compound Name[(1S)-1-[[(1S)-2-dibenzofuran-3-yl-1-(2H-tetrazol-5-yl)ethyl]amino]-3-naphthalen-1-ylpropyl]phosphonic acid
PubChem CID10627296
Molecular FormulaC28H26N5O4P
Molecular Weight527.52 g/mol
Exact Mass527.17
IUPAC Name[(1S)-1-[[(1S)-2-dibenzofuran-3-yl-1-(2H-tetrazol-5-yl)ethyl]amino]-3-naphthalen-1-ylpropyl]phosphonic acid
SMILESO=P(O)(O)[C@@H](CCc1cccc2ccccc12)N[C@@H](Cc1ccc2c(c1)oc1ccccc12)c1nn[nH]n1
InChIInChI=1S/C28H26N5O4P/c34-38(35,36)27(15-13-20-8-5-7-19-6-1-2-9-21(19)20)29-24(28-30-32-33-31-28)16-18-12-14-23-22-10-3-4-11-25(22)37-26(23)17-18/h1-12,14,17,24,27,29H,13,15-16H2,(H2,34,35,36)(H,30,31,32,33)/t24-,27-/m0/s1
InChIKeyTUPJIGTXAYPCTF-IGKIAQTJSA-N
XLogP5.26
TPSA137.16 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.52
LogP ≤ 55.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-dibenzofuran-3-yl-2-[[(1R)-1-dimethoxyphosphoryl-3-naphthalen-1-ylpropyl]amino]propanoic acid
CID 10578167
methyl (2S)-3-dibenzofuran-3-yl-2-[[(1S)-3-(3,4-dimethoxyphenyl)-1-dimethoxyphosphorylpropyl]amino]propanoate
CID 10578679
(2S)-3-dibenzofuran-3-yl-2-[[(1S)-3-(3,4-dimethoxyphenyl)-1-dimethoxyphosphorylpropyl]amino]propanoic acid
CID 10816302
(2S)-3-dibenzofuran-3-yl-2-[[(1S)-1-dimethoxyphosphoryl-3-(3,4,5-trimethoxyphenyl)propyl]amino]propanoic acid
CID 10745655
N-[(1R)-1-(2H-tetrazol-5-yl)butyl]-1-benzofuran-2-carboxamide
CID 97184162
2-[[(2S)-3-dibenzofuran-3-yl-2-(phosphonomethylamino)propanoyl]amino]acetic acid
CID 10645007
1-(4-dibenzofuran-3-ylbutan-2-yl)-1-hydroxyurea
CID 21293770
3-(2-pyren-2-ylethyl)dibenzofuran
CID 167053291
[3-phenyl-1-(2H-tetrazol-5-yl)propyl]carbamic acid
CID 22626937
5-(naphthalen-1-ylmethyl)-2H-tetrazole
CID 2988287
[2-(naphthalen-1-ylmethyl)-3-phosphonopropyl]phosphonic acid
CID 88666663
3-ethyldibenzofuran
CID 58510747

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[[(1S)-2-dibenzofuran-3-yl-1-(2H-tetrazol-5-yl)ethyl]amino]-3-naphthalen-1-ylpropyl]phosphonic acid?
The IUPAC name of [(1S)-1-[[(1S)-2-dibenzofuran-3-yl-1-(2H-tetrazol-5-yl)ethyl]amino]-3-naphthalen-1-ylpropyl]phosphonic acid (CID 10627296) is [(1S)-1-[[(1S)-2-dibenzofuran-3-yl-1-(2H-tetrazol-5-yl)ethyl]amino]-3-naphthalen-1-ylpropyl]phosphonic acid.
What is the SMILES notation for [(1S)-1-[[(1S)-2-dibenzofuran-3-yl-1-(2H-tetrazol-5-yl)ethyl]amino]-3-naphthalen-1-ylpropyl]phosphonic acid?
The canonical SMILES for [(1S)-1-[[(1S)-2-dibenzofuran-3-yl-1-(2H-tetrazol-5-yl)ethyl]amino]-3-naphthalen-1-ylpropyl]phosphonic acid is O=P(O)(O)[C@@H](CCc1cccc2ccccc12)N[C@@H](Cc1ccc2c(c1)oc1ccccc12)c1nn[nH]n1.
What is the InChIKey of [(1S)-1-[[(1S)-2-dibenzofuran-3-yl-1-(2H-tetrazol-5-yl)ethyl]amino]-3-naphthalen-1-ylpropyl]phosphonic acid?
The InChIKey is TUPJIGTXAYPCTF-IGKIAQTJSA-N. The full InChI is InChI=1S/C28H26N5O4P/c34-38(35,36)27(15-13-20-8-5-7-19-6-1-2-9-21(19)20)29-24(28-30-32-33-31-28)16-18-12-14-23-22-10-3-4-11-25(22)37-26(23)17-18/h1-12,14,17,24,27,29H,13,15-16H2,(H2,34,35,36)(H,30,31,32,33)/t24-,27-/m0/s1.
What are the key properties of [(1S)-1-[[(1S)-2-dibenzofuran-3-yl-1-(2H-tetrazol-5-yl)ethyl]amino]-3-naphthalen-1-ylpropyl]phosphonic acid?
[(1S)-1-[[(1S)-2-dibenzofuran-3-yl-1-(2H-tetrazol-5-yl)ethyl]amino]-3-naphthalen-1-ylpropyl]phosphonic acid has a molecular weight of 527.52 g/mol, XLogP of 5.26, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[[(1S)-2-dibenzofuran-3-yl-1-(2H-tetrazol-5-yl)ethyl]amino]-3-naphthalen-1-ylpropyl]phosphonic acid is sourced from PubChem (CID 10627296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).