2-[5-[(1S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-2-naphthalen-1-ylethyl]tetrazol-1-yl]hexanoic acid

C34H33N5O4 — CID 122439565

IUPAC2-[5-[(1S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-2-naphthalen-1-ylethyl]tetrazol-1-yl]hexanoic acid
SMILESCCCCC(C(=O)O)n1nnnc1[C@H](Cc1cccc2ccccc12)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C34H33N5O4/c1-2-3-19-31(33(40)41)39-32(36-37-38-39)30(20-23-13-10-12-22-11-4-5-14-24(22)23)35-34(42)43-21-29-27-17-8-6-15-25(27)26-16-7-9-18-28(26)29/h4-18,29-31H,2-3,19-21H2,1H3,(H,35,42)(H,40,41)/t30-,31?/m0/s1
InChIKeyGTYZHYOZEFYYEN-FSRLHOSWSA-N
MW575.67 g/mol
LogP6.46
Rot. Bonds11

About 2-[5-[(1S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-2-naphthalen-1-ylethyl]tetrazol-1-yl]hexanoic acid

2-[5-[(1S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-2-naphthalen-1-ylethyl]tetrazol-1-yl]hexanoic acid (PubChem CID 122439565) has the molecular formula C34H33N5O4 and a molecular weight of 575.67 g/mol. Its IUPAC name is 2-[5-[(1S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-2-naphthalen-1-ylethyl]tetrazol-1-yl]hexanoic acid.

Molecular Properties

Compound Name2-[5-[(1S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-2-naphthalen-1-ylethyl]tetrazol-1-yl]hexanoic acid
PubChem CID122439565
Molecular FormulaC34H33N5O4
Molecular Weight575.67 g/mol
Exact Mass575.25
IUPAC Name2-[5-[(1S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-2-naphthalen-1-ylethyl]tetrazol-1-yl]hexanoic acid
SMILESCCCCC(C(=O)O)n1nnnc1[C@H](Cc1cccc2ccccc12)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C34H33N5O4/c1-2-3-19-31(33(40)41)39-32(36-37-38-39)30(20-23-13-10-12-22-11-4-5-14-24(22)23)35-34(42)43-21-29-27-17-8-6-15-25(27)26-16-7-9-18-28(26)29/h4-18,29-31H,2-3,19-21H2,1H3,(H,35,42)(H,40,41)/t30-,31?/m0/s1
InChIKeyGTYZHYOZEFYYEN-FSRLHOSWSA-N
XLogP6.46
TPSA119.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.67
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-[5-[(2R)-4-(9H-fluoren-9-ylmethoxy)-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-4-oxobutan-2-yl]tetrazol-1-yl]hexanoic acid
CID 159733204
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 2756111
2-[5-[1-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethyl]tetrazol-1-yl]propanoic acid
CID 146176408
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid;tetramethylazanium;chloride
CID 131676595
3-anthracen-9-yl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 4225821
(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]pentanedioic acid
CID 175837350
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)dodecanoic acid
CID 118098305
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-naphthalen-1-ylacetic acid
CID 51441106
9H-fluoren-9-ylmethyl N-[(2S)-1-hydroxyhexan-2-yl]carbamate
CID 57359373
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoic acid;formamide
CID 131676586
9H-fluoren-9-ylmethyl N-heptan-2-ylcarbamate
CID 118461270
(2S)-3-butoxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 18397404

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(1S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-2-naphthalen-1-ylethyl]tetrazol-1-yl]hexanoic acid?
The IUPAC name of 2-[5-[(1S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-2-naphthalen-1-ylethyl]tetrazol-1-yl]hexanoic acid (CID 122439565) is 2-[5-[(1S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-2-naphthalen-1-ylethyl]tetrazol-1-yl]hexanoic acid.
What is the SMILES notation for 2-[5-[(1S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-2-naphthalen-1-ylethyl]tetrazol-1-yl]hexanoic acid?
The canonical SMILES for 2-[5-[(1S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-2-naphthalen-1-ylethyl]tetrazol-1-yl]hexanoic acid is CCCCC(C(=O)O)n1nnnc1[C@H](Cc1cccc2ccccc12)NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 2-[5-[(1S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-2-naphthalen-1-ylethyl]tetrazol-1-yl]hexanoic acid?
The InChIKey is GTYZHYOZEFYYEN-FSRLHOSWSA-N. The full InChI is InChI=1S/C34H33N5O4/c1-2-3-19-31(33(40)41)39-32(36-37-38-39)30(20-23-13-10-12-22-11-4-5-14-24(22)23)35-34(42)43-21-29-27-17-8-6-15-25(27)26-16-7-9-18-28(26)29/h4-18,29-31H,2-3,19-21H2,1H3,(H,35,42)(H,40,41)/t30-,31?/m0/s1.
What are the key properties of 2-[5-[(1S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-2-naphthalen-1-ylethyl]tetrazol-1-yl]hexanoic acid?
2-[5-[(1S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-2-naphthalen-1-ylethyl]tetrazol-1-yl]hexanoic acid has a molecular weight of 575.67 g/mol, XLogP of 6.46, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(1S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-2-naphthalen-1-ylethyl]tetrazol-1-yl]hexanoic acid is sourced from PubChem (CID 122439565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).