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

C24H22N6O3 — CID 155534020

IUPAC(2S)-2-[[(1-benzyltetrazol-5-yl)-(furan-2-yl)methyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESO=C(O)[C@H](Cc1c[nH]c2ccccc12)NC(c1ccco1)c1nnnn1Cc1ccccc1
InChIInChI=1S/C24H22N6O3/c31-24(32)20(13-17-14-25-19-10-5-4-9-18(17)19)26-22(21-11-6-12-33-21)23-27-28-29-30(23)15-16-7-2-1-3-8-16/h1-12,14,20,22,25-26H,13,15H2,(H,31,32)/t20-,22?/m0/s1
InChIKeyBHNICAHUWBPVSL-AIBWNMTMSA-N
MW442.48 g/mol
LogP3.17
Rot. Bonds9

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

(2S)-2-[[(1-benzyltetrazol-5-yl)-(furan-2-yl)methyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 155534020) has the molecular formula C24H22N6O3 and a molecular weight of 442.48 g/mol. Its IUPAC name is (2S)-2-[[(1-benzyltetrazol-5-yl)-(furan-2-yl)methyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(1-benzyltetrazol-5-yl)-(furan-2-yl)methyl]amino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID155534020
Molecular FormulaC24H22N6O3
Molecular Weight442.48 g/mol
Exact Mass442.18
IUPAC Name(2S)-2-[[(1-benzyltetrazol-5-yl)-(furan-2-yl)methyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESO=C(O)[C@H](Cc1c[nH]c2ccccc12)NC(c1ccco1)c1nnnn1Cc1ccccc1
InChIInChI=1S/C24H22N6O3/c31-24(32)20(13-17-14-25-19-10-5-4-9-18(17)19)26-22(21-11-6-12-33-21)23-27-28-29-30(23)15-16-7-2-1-3-8-16/h1-12,14,20,22,25-26H,13,15H2,(H,31,32)/t20-,22?/m0/s1
InChIKeyBHNICAHUWBPVSL-AIBWNMTMSA-N
XLogP3.17
TPSA121.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.48
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1-benzyltetrazol-5-yl)-(furan-2-yl)methyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of (2S)-2-[[(1-benzyltetrazol-5-yl)-(furan-2-yl)methyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 155534020) is (2S)-2-[[(1-benzyltetrazol-5-yl)-(furan-2-yl)methyl]amino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[[(1-benzyltetrazol-5-yl)-(furan-2-yl)methyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-[[(1-benzyltetrazol-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)c1nnnn1Cc1ccccc1.
What is the InChIKey of (2S)-2-[[(1-benzyltetrazol-5-yl)-(furan-2-yl)methyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is BHNICAHUWBPVSL-AIBWNMTMSA-N. The full InChI is InChI=1S/C24H22N6O3/c31-24(32)20(13-17-14-25-19-10-5-4-9-18(17)19)26-22(21-11-6-12-33-21)23-27-28-29-30(23)15-16-7-2-1-3-8-16/h1-12,14,20,22,25-26H,13,15H2,(H,31,32)/t20-,22?/m0/s1.
What are the key properties of (2S)-2-[[(1-benzyltetrazol-5-yl)-(furan-2-yl)methyl]amino]-3-(1H-indol-3-yl)propanoic acid?
(2S)-2-[[(1-benzyltetrazol-5-yl)-(furan-2-yl)methyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 442.48 g/mol, XLogP of 3.17, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1-benzyltetrazol-5-yl)-(furan-2-yl)methyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 155534020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).