tert-butyl N-[(2S,3S)-3-hydroxy-1-[[1-(3-methylphenyl)indazol-6-yl]amino]-1-oxobutan-2-yl]carbamate

C23H28N4O4 — CID 155713777

IUPACtert-butyl N-[(2S,3S)-3-hydroxy-1-[[1-(3-methylphenyl)indazol-6-yl]amino]-1-oxobutan-2-yl]carbamate
SMILESCc1cccc(-n2ncc3ccc(NC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@H](C)O)cc32)c1
InChIInChI=1S/C23H28N4O4/c1-14-7-6-8-18(11-14)27-19-12-17(10-9-16(19)13-24-27)25-21(29)20(15(2)28)26-22(30)31-23(3,4)5/h6-13,15,20,28H,1-5H3,(H,25,29)(H,26,30)/t15-,20-/m0/s1
InChIKeyQGCVIUIPFQSDGS-YWZLYKJASA-N
MW424.50 g/mol
LogP3.55
Rot. Bonds5

About tert-butyl N-[(2S,3S)-3-hydroxy-1-[[1-(3-methylphenyl)indazol-6-yl]amino]-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S,3S)-3-hydroxy-1-[[1-(3-methylphenyl)indazol-6-yl]amino]-1-oxobutan-2-yl]carbamate (PubChem CID 155713777) has the molecular formula C23H28N4O4 and a molecular weight of 424.50 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S)-3-hydroxy-1-[[1-(3-methylphenyl)indazol-6-yl]amino]-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3S)-3-hydroxy-1-[[1-(3-methylphenyl)indazol-6-yl]amino]-1-oxobutan-2-yl]carbamate
PubChem CID155713777
Molecular FormulaC23H28N4O4
Molecular Weight424.50 g/mol
Exact Mass424.21
IUPAC Nametert-butyl N-[(2S,3S)-3-hydroxy-1-[[1-(3-methylphenyl)indazol-6-yl]amino]-1-oxobutan-2-yl]carbamate
SMILESCc1cccc(-n2ncc3ccc(NC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@H](C)O)cc32)c1
InChIInChI=1S/C23H28N4O4/c1-14-7-6-8-18(11-14)27-19-12-17(10-9-16(19)13-24-27)25-21(29)20(15(2)28)26-22(30)31-23(3,4)5/h6-13,15,20,28H,1-5H3,(H,25,29)(H,26,30)/t15-,20-/m0/s1
InChIKeyQGCVIUIPFQSDGS-YWZLYKJASA-N
XLogP3.55
TPSA105.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3S)-3-hydroxy-1-[[1-(3-methylphenyl)indazol-6-yl]amino]-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3S)-3-hydroxy-1-[[1-(3-methylphenyl)indazol-6-yl]amino]-1-oxobutan-2-yl]carbamate (CID 155713777) is tert-butyl N-[(2S,3S)-3-hydroxy-1-[[1-(3-methylphenyl)indazol-6-yl]amino]-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3S)-3-hydroxy-1-[[1-(3-methylphenyl)indazol-6-yl]amino]-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3S)-3-hydroxy-1-[[1-(3-methylphenyl)indazol-6-yl]amino]-1-oxobutan-2-yl]carbamate is Cc1cccc(-n2ncc3ccc(NC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@H](C)O)cc32)c1.
What is the InChIKey of tert-butyl N-[(2S,3S)-3-hydroxy-1-[[1-(3-methylphenyl)indazol-6-yl]amino]-1-oxobutan-2-yl]carbamate?
The InChIKey is QGCVIUIPFQSDGS-YWZLYKJASA-N. The full InChI is InChI=1S/C23H28N4O4/c1-14-7-6-8-18(11-14)27-19-12-17(10-9-16(19)13-24-27)25-21(29)20(15(2)28)26-22(30)31-23(3,4)5/h6-13,15,20,28H,1-5H3,(H,25,29)(H,26,30)/t15-,20-/m0/s1.
What are the key properties of tert-butyl N-[(2S,3S)-3-hydroxy-1-[[1-(3-methylphenyl)indazol-6-yl]amino]-1-oxobutan-2-yl]carbamate?
tert-butyl N-[(2S,3S)-3-hydroxy-1-[[1-(3-methylphenyl)indazol-6-yl]amino]-1-oxobutan-2-yl]carbamate has a molecular weight of 424.50 g/mol, XLogP of 3.55, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3S)-3-hydroxy-1-[[1-(3-methylphenyl)indazol-6-yl]amino]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 155713777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).