(2S)-2-[[(1-cyclohexyltetrazol-5-yl)-(furan-2-yl)methyl]amino]-3-(1H-indol-3-yl)propanoic acid

C23H26N6O3 — CID 155557987

IUPAC(2S)-2-[[(1-cyclohexyltetrazol-5-yl)-(furan-2-yl)methyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESO=C(O)[C@H](Cc1c[nH]c2ccccc12)NC(c1ccco1)c1nnnn1C1CCCCC1
InChIInChI=1S/C23H26N6O3/c30-23(31)19(13-15-14-24-18-10-5-4-9-17(15)18)25-21(20-11-6-12-32-20)22-26-27-28-29(22)16-7-2-1-3-8-16/h4-6,9-12,14,16,19,21,24-25H,1-3,7-8,13H2,(H,30,31)/t19-,21?/m0/s1
InChIKeyXJXHTLAVMNVSFI-ZQRQZVKFSA-N
MW434.50 g/mol
LogP3.63
Rot. Bonds8

About (2S)-2-[[(1-cyclohexyltetrazol-5-yl)-(furan-2-yl)methyl]amino]-3-(1H-indol-3-yl)propanoic acid

(2S)-2-[[(1-cyclohexyltetrazol-5-yl)-(furan-2-yl)methyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 155557987) has the molecular formula C23H26N6O3 and a molecular weight of 434.50 g/mol. Its IUPAC name is (2S)-2-[[(1-cyclohexyltetrazol-5-yl)-(furan-2-yl)methyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(1-cyclohexyltetrazol-5-yl)-(furan-2-yl)methyl]amino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID155557987
Molecular FormulaC23H26N6O3
Molecular Weight434.50 g/mol
Exact Mass434.21
IUPAC Name(2S)-2-[[(1-cyclohexyltetrazol-5-yl)-(furan-2-yl)methyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESO=C(O)[C@H](Cc1c[nH]c2ccccc12)NC(c1ccco1)c1nnnn1C1CCCCC1
InChIInChI=1S/C23H26N6O3/c30-23(31)19(13-15-14-24-18-10-5-4-9-17(15)18)25-21(20-11-6-12-32-20)22-26-27-28-29(22)16-7-2-1-3-8-16/h4-6,9-12,14,16,19,21,24-25H,1-3,7-8,13H2,(H,30,31)/t19-,21?/m0/s1
InChIKeyXJXHTLAVMNVSFI-ZQRQZVKFSA-N
XLogP3.63
TPSA121.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1-cyclohexyltetrazol-5-yl)-(furan-2-yl)methyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of (2S)-2-[[(1-cyclohexyltetrazol-5-yl)-(furan-2-yl)methyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 155557987) is (2S)-2-[[(1-cyclohexyltetrazol-5-yl)-(furan-2-yl)methyl]amino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[[(1-cyclohexyltetrazol-5-yl)-(furan-2-yl)methyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-[[(1-cyclohexyltetrazol-5-yl)-(furan-2-yl)methyl]amino]-3-(1H-indol-3-yl)propanoic acid is O=C(O)[C@H](Cc1c[nH]c2ccccc12)NC(c1ccco1)c1nnnn1C1CCCCC1.
What is the InChIKey of (2S)-2-[[(1-cyclohexyltetrazol-5-yl)-(furan-2-yl)methyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is XJXHTLAVMNVSFI-ZQRQZVKFSA-N. The full InChI is InChI=1S/C23H26N6O3/c30-23(31)19(13-15-14-24-18-10-5-4-9-17(15)18)25-21(20-11-6-12-32-20)22-26-27-28-29(22)16-7-2-1-3-8-16/h4-6,9-12,14,16,19,21,24-25H,1-3,7-8,13H2,(H,30,31)/t19-,21?/m0/s1.
What are the key properties of (2S)-2-[[(1-cyclohexyltetrazol-5-yl)-(furan-2-yl)methyl]amino]-3-(1H-indol-3-yl)propanoic acid?
(2S)-2-[[(1-cyclohexyltetrazol-5-yl)-(furan-2-yl)methyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 434.50 g/mol, XLogP of 3.63, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1-cyclohexyltetrazol-5-yl)-(furan-2-yl)methyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 155557987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).