tert-butyl (2S)-2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]-3-(1H-indol-3-yl)propanoate;hydrate

C27H28N6O5S — CID 70162202

IUPACtert-butyl (2S)-2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]-3-(1H-indol-3-yl)propanoate;hydrate
SMILESCC(C)(C)OC(=O)[C@H](Cc1c[nH]c2ccccc12)Nc1nnc(NC(=O)c2ccc3cccnc3c2O)s1.O
InChIInChI=1S/C27H26N6O4S.H2O/c1-27(2,3)37-24(36)20(13-16-14-29-19-9-5-4-8-17(16)19)30-25-32-33-26(38-25)31-23(35)18-11-10-15-7-6-12-28-21(15)22(18)34;/h4-12,14,20,29,34H,13H2,1-3H3,(H,30,32)(H,31,33,35);1H2/t20-;/m0./s1
InChIKeySDDNDZUSNDKISM-BDQAORGHSA-N
MW548.63 g/mol
LogP4.07
Rot. Bonds7

About tert-butyl (2S)-2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]-3-(1H-indol-3-yl)propanoate;hydrate

tert-butyl (2S)-2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]-3-(1H-indol-3-yl)propanoate;hydrate (PubChem CID 70162202) has the molecular formula C27H28N6O5S and a molecular weight of 548.63 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]-3-(1H-indol-3-yl)propanoate;hydrate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]-3-(1H-indol-3-yl)propanoate;hydrate
PubChem CID70162202
Molecular FormulaC27H28N6O5S
Molecular Weight548.63 g/mol
Exact Mass548.18
IUPAC Nametert-butyl (2S)-2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]-3-(1H-indol-3-yl)propanoate;hydrate
SMILESCC(C)(C)OC(=O)[C@H](Cc1c[nH]c2ccccc12)Nc1nnc(NC(=O)c2ccc3cccnc3c2O)s1.O
InChIInChI=1S/C27H26N6O4S.H2O/c1-27(2,3)37-24(36)20(13-16-14-29-19-9-5-4-8-17(16)19)30-25-32-33-26(38-25)31-23(35)18-11-10-15-7-6-12-28-21(15)22(18)34;/h4-12,14,20,29,34H,13H2,1-3H3,(H,30,32)(H,31,33,35);1H2/t20-;/m0./s1
InChIKeySDDNDZUSNDKISM-BDQAORGHSA-N
XLogP4.07
TPSA173.62 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.63
LogP ≤ 54.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

tert-butyl (2S)-3-(1H-indol-3-yl)-2-methylpropanoate
CID 170617478
tert-butyl N-[5-(1H-indol-3-ylmethyl)-1,3,4-thiadiazol-2-yl]carbamate
CID 59319901
tert-butyl N-[(2R)-1-hydrazinyl-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 7109658
tert-butyl N-[(2R)-3-(1H-indol-3-yl)-1-(naphthalene-1-carbonylamino)-1-oxopropan-2-yl]carbamate
CID 68870188
tert-butyl 2,3-diamino-4-(1H-indol-3-yl)butanoate
CID 150349077
tert-butyl N-[(2R)-1-[[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 131724766
tert-butyl (2S)-3-(1H-indol-3-yl)-2-[[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]amino]propanoate
CID 10387527
CID 11479310
CID 11479310
tert-butyl N-[3-(1H-indol-3-yl)-1-[(6-methyl-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]carbamate
CID 2876512
(2,3,4,5,6-pentachlorophenyl) (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 14991683
tert-butyl 2-[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-5,5-dimethylhexanoate
CID 175532878
(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrochloride
CID 141497197

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]-3-(1H-indol-3-yl)propanoate;hydrate?
The IUPAC name of tert-butyl (2S)-2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]-3-(1H-indol-3-yl)propanoate;hydrate (CID 70162202) is tert-butyl (2S)-2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]-3-(1H-indol-3-yl)propanoate;hydrate.
What is the SMILES notation for tert-butyl (2S)-2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]-3-(1H-indol-3-yl)propanoate;hydrate?
The canonical SMILES for tert-butyl (2S)-2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]-3-(1H-indol-3-yl)propanoate;hydrate is CC(C)(C)OC(=O)[C@H](Cc1c[nH]c2ccccc12)Nc1nnc(NC(=O)c2ccc3cccnc3c2O)s1.O.
What is the InChIKey of tert-butyl (2S)-2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]-3-(1H-indol-3-yl)propanoate;hydrate?
The InChIKey is SDDNDZUSNDKISM-BDQAORGHSA-N. The full InChI is InChI=1S/C27H26N6O4S.H2O/c1-27(2,3)37-24(36)20(13-16-14-29-19-9-5-4-8-17(16)19)30-25-32-33-26(38-25)31-23(35)18-11-10-15-7-6-12-28-21(15)22(18)34;/h4-12,14,20,29,34H,13H2,1-3H3,(H,30,32)(H,31,33,35);1H2/t20-;/m0./s1.
What are the key properties of tert-butyl (2S)-2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]-3-(1H-indol-3-yl)propanoate;hydrate?
tert-butyl (2S)-2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]-3-(1H-indol-3-yl)propanoate;hydrate has a molecular weight of 548.63 g/mol, XLogP of 4.07, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]-3-(1H-indol-3-yl)propanoate;hydrate is sourced from PubChem (CID 70162202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).