2-[5-[(1S)-2-(1-benzothiophen-3-yl)-1-(phenylmethoxycarbonylamino)ethyl]tetrazol-1-yl]hexanoic acid

C25H27N5O4S — CID 122439556

IUPAC2-[5-[(1S)-2-(1-benzothiophen-3-yl)-1-(phenylmethoxycarbonylamino)ethyl]tetrazol-1-yl]hexanoic acid
SMILESCCCCC(C(=O)O)n1nnnc1[C@H](Cc1csc2ccccc12)NC(=O)OCc1ccccc1
InChIInChI=1S/C25H27N5O4S/c1-2-3-12-21(24(31)32)30-23(27-28-29-30)20(14-18-16-35-22-13-8-7-11-19(18)22)26-25(33)34-15-17-9-5-4-6-10-17/h4-11,13,16,20-21H,2-3,12,14-15H2,1H3,(H,26,33)(H,31,32)/t20-,21?/m0/s1
InChIKeyQLUFJRZITBEKEL-BGERDNNASA-N
MW493.59 g/mol
LogP4.91
Rot. Bonds11

About 2-[5-[(1S)-2-(1-benzothiophen-3-yl)-1-(phenylmethoxycarbonylamino)ethyl]tetrazol-1-yl]hexanoic acid

2-[5-[(1S)-2-(1-benzothiophen-3-yl)-1-(phenylmethoxycarbonylamino)ethyl]tetrazol-1-yl]hexanoic acid (PubChem CID 122439556) has the molecular formula C25H27N5O4S and a molecular weight of 493.59 g/mol. Its IUPAC name is 2-[5-[(1S)-2-(1-benzothiophen-3-yl)-1-(phenylmethoxycarbonylamino)ethyl]tetrazol-1-yl]hexanoic acid.

Molecular Properties

Compound Name2-[5-[(1S)-2-(1-benzothiophen-3-yl)-1-(phenylmethoxycarbonylamino)ethyl]tetrazol-1-yl]hexanoic acid
PubChem CID122439556
Molecular FormulaC25H27N5O4S
Molecular Weight493.59 g/mol
Exact Mass493.18
IUPAC Name2-[5-[(1S)-2-(1-benzothiophen-3-yl)-1-(phenylmethoxycarbonylamino)ethyl]tetrazol-1-yl]hexanoic acid
SMILESCCCCC(C(=O)O)n1nnnc1[C@H](Cc1csc2ccccc12)NC(=O)OCc1ccccc1
InChIInChI=1S/C25H27N5O4S/c1-2-3-12-21(24(31)32)30-23(27-28-29-30)20(14-18-16-35-22-13-8-7-11-19(18)22)26-25(33)34-15-17-9-5-4-6-10-17/h4-11,13,16,20-21H,2-3,12,14-15H2,1H3,(H,26,33)(H,31,32)/t20-,21?/m0/s1
InChIKeyQLUFJRZITBEKEL-BGERDNNASA-N
XLogP4.91
TPSA119.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.59
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[5-[(1S)-2-(1-benzothiophen-3-yl)-1-(phenylmethoxycarbonylamino)ethyl]tetrazol-1-yl]hexanoic acid with MolForge

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Related Compounds

2-[5-[(1S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-2-naphthalen-1-ylethyl]tetrazol-1-yl]hexanoic acid
CID 122439565
methyl 2-[5-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]tetrazol-1-yl]propanoate
CID 122439526
(2R)-3-(5-chloro-1-benzothiophen-3-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 155588071
benzyl N-[1-(1H-indol-3-yl)pentyl]carbamate
CID 71745840
(2R)-2-[(1S)-1-(phenylmethoxycarbonylamino)ethyl]hexanoic acid
CID 90326409
2-[4-phenyl-2-[(1S)-1-(phenylmethoxycarbonylamino)pentyl]imidazol-1-yl]acetic acid
CID 20610983
benzyl N-(1-phenylbutyl)carbamate
CID 101400436
methyl (2S)-2-[5-[(1S,2S)-1-hydroxy-3-phenyl-2-(phenylmethoxycarbonylamino)propyl]tetrazol-1-yl]propanoate
CID 15343740
1-(1-benzothiophen-3-yl)-N-propan-2-ylhexan-2-amine
CID 79412102
(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]hexanoic acid
CID 10737503
benzyl N-[(2S)-1-amino-1-oxo-4-(4-pentylnaphthalen-1-yl)butan-2-yl]carbamate
CID 118465092
4-bromo-2-(phenylmethoxycarbonylamino)octanoic acid
CID 67840637

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(1S)-2-(1-benzothiophen-3-yl)-1-(phenylmethoxycarbonylamino)ethyl]tetrazol-1-yl]hexanoic acid?
The IUPAC name of 2-[5-[(1S)-2-(1-benzothiophen-3-yl)-1-(phenylmethoxycarbonylamino)ethyl]tetrazol-1-yl]hexanoic acid (CID 122439556) is 2-[5-[(1S)-2-(1-benzothiophen-3-yl)-1-(phenylmethoxycarbonylamino)ethyl]tetrazol-1-yl]hexanoic acid.
What is the SMILES notation for 2-[5-[(1S)-2-(1-benzothiophen-3-yl)-1-(phenylmethoxycarbonylamino)ethyl]tetrazol-1-yl]hexanoic acid?
The canonical SMILES for 2-[5-[(1S)-2-(1-benzothiophen-3-yl)-1-(phenylmethoxycarbonylamino)ethyl]tetrazol-1-yl]hexanoic acid is CCCCC(C(=O)O)n1nnnc1[C@H](Cc1csc2ccccc12)NC(=O)OCc1ccccc1.
What is the InChIKey of 2-[5-[(1S)-2-(1-benzothiophen-3-yl)-1-(phenylmethoxycarbonylamino)ethyl]tetrazol-1-yl]hexanoic acid?
The InChIKey is QLUFJRZITBEKEL-BGERDNNASA-N. The full InChI is InChI=1S/C25H27N5O4S/c1-2-3-12-21(24(31)32)30-23(27-28-29-30)20(14-18-16-35-22-13-8-7-11-19(18)22)26-25(33)34-15-17-9-5-4-6-10-17/h4-11,13,16,20-21H,2-3,12,14-15H2,1H3,(H,26,33)(H,31,32)/t20-,21?/m0/s1.
What are the key properties of 2-[5-[(1S)-2-(1-benzothiophen-3-yl)-1-(phenylmethoxycarbonylamino)ethyl]tetrazol-1-yl]hexanoic acid?
2-[5-[(1S)-2-(1-benzothiophen-3-yl)-1-(phenylmethoxycarbonylamino)ethyl]tetrazol-1-yl]hexanoic acid has a molecular weight of 493.59 g/mol, XLogP of 4.91, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(1S)-2-(1-benzothiophen-3-yl)-1-(phenylmethoxycarbonylamino)ethyl]tetrazol-1-yl]hexanoic acid is sourced from PubChem (CID 122439556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).