tert-butyl N-[(2S,3S)-1-[(2-cyclobutylpyrazol-3-yl)amino]-2-hydroxy-1-oxoheptan-3-yl]carbamate;tert-butyl N-[(2R,3S)-1-[(2-cyclobutylpyrazol-3-yl)amino]-2-hydroxy-1-oxoheptan-3-yl]carbamate

C38H64N8O8 — CID 159958741

IUPACtert-butyl N-[(2S,3S)-1-[(2-cyclobutylpyrazol-3-yl)amino]-2-hydroxy-1-oxoheptan-3-yl]carbamate;tert-butyl N-[(2R,3S)-1-[(2-cyclobutylpyrazol-3-yl)amino]-2-hydroxy-1-oxoheptan-3-yl]carbamate
SMILESCCCC[C@H](NC(=O)OC(C)(C)C)[C@@H](O)C(=O)Nc1ccnn1C1CCC1.CCCC[C@H](NC(=O)OC(C)(C)C)[C@H](O)C(=O)Nc1ccnn1C1CCC1
InChIInChI=1S/2C19H32N4O4/c2*1-5-6-10-14(21-18(26)27-19(2,3)4)16(24)17(25)22-15-11-12-20-23(15)13-8-7-9-13/h2*11-14,16,24H,5-10H2,1-4H3,(H,21,26)(H,22,25)/t14-,16+;14-,16-/m00/s1
InChIKeyODAWPTRNOYXOSD-QNQDLDTESA-N
MW760.98 g/mol
LogP5.98
Rot. Bonds16

About tert-butyl N-[(2S,3S)-1-[(2-cyclobutylpyrazol-3-yl)amino]-2-hydroxy-1-oxoheptan-3-yl]carbamate;tert-butyl N-[(2R,3S)-1-[(2-cyclobutylpyrazol-3-yl)amino]-2-hydroxy-1-oxoheptan-3-yl]carbamate

tert-butyl N-[(2S,3S)-1-[(2-cyclobutylpyrazol-3-yl)amino]-2-hydroxy-1-oxoheptan-3-yl]carbamate;tert-butyl N-[(2R,3S)-1-[(2-cyclobutylpyrazol-3-yl)amino]-2-hydroxy-1-oxoheptan-3-yl]carbamate (PubChem CID 159958741) has the molecular formula C38H64N8O8 and a molecular weight of 760.98 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S)-1-[(2-cyclobutylpyrazol-3-yl)amino]-2-hydroxy-1-oxoheptan-3-yl]carbamate;tert-butyl N-[(2R,3S)-1-[(2-cyclobutylpyrazol-3-yl)amino]-2-hydroxy-1-oxoheptan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3S)-1-[(2-cyclobutylpyrazol-3-yl)amino]-2-hydroxy-1-oxoheptan-3-yl]carbamate;tert-butyl N-[(2R,3S)-1-[(2-cyclobutylpyrazol-3-yl)amino]-2-hydroxy-1-oxoheptan-3-yl]carbamate
PubChem CID159958741
Molecular FormulaC38H64N8O8
Molecular Weight760.98 g/mol
Exact Mass760.48
IUPAC Nametert-butyl N-[(2S,3S)-1-[(2-cyclobutylpyrazol-3-yl)amino]-2-hydroxy-1-oxoheptan-3-yl]carbamate;tert-butyl N-[(2R,3S)-1-[(2-cyclobutylpyrazol-3-yl)amino]-2-hydroxy-1-oxoheptan-3-yl]carbamate
SMILESCCCC[C@H](NC(=O)OC(C)(C)C)[C@@H](O)C(=O)Nc1ccnn1C1CCC1.CCCC[C@H](NC(=O)OC(C)(C)C)[C@H](O)C(=O)Nc1ccnn1C1CCC1
InChIInChI=1S/2C19H32N4O4/c2*1-5-6-10-14(21-18(26)27-19(2,3)4)16(24)17(25)22-15-11-12-20-23(15)13-8-7-9-13/h2*11-14,16,24H,5-10H2,1-4H3,(H,21,26)(H,22,25)/t14-,16+;14-,16-/m00/s1
InChIKeyODAWPTRNOYXOSD-QNQDLDTESA-N
XLogP5.98
TPSA210.96 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500760.98
LogP ≤ 55.98
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze tert-butyl N-[(2S,3S)-1-[(2-cyclobutylpyrazol-3-yl)amino]-2-hydroxy-1-oxoheptan-3-yl]carbamate;tert-butyl N-[(2R,3S)-1-[(2-cyclobutylpyrazol-3-yl)amino]-2-hydroxy-1-oxoheptan-3-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3S)-1-[(2-cyclobutylpyrazol-3-yl)amino]-2-hydroxy-1-oxoheptan-3-yl]carbamate;tert-butyl N-[(2R,3S)-1-[(2-cyclobutylpyrazol-3-yl)amino]-2-hydroxy-1-oxoheptan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3S)-1-[(2-cyclobutylpyrazol-3-yl)amino]-2-hydroxy-1-oxoheptan-3-yl]carbamate;tert-butyl N-[(2R,3S)-1-[(2-cyclobutylpyrazol-3-yl)amino]-2-hydroxy-1-oxoheptan-3-yl]carbamate (CID 159958741) is tert-butyl N-[(2S,3S)-1-[(2-cyclobutylpyrazol-3-yl)amino]-2-hydroxy-1-oxoheptan-3-yl]carbamate;tert-butyl N-[(2R,3S)-1-[(2-cyclobutylpyrazol-3-yl)amino]-2-hydroxy-1-oxoheptan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3S)-1-[(2-cyclobutylpyrazol-3-yl)amino]-2-hydroxy-1-oxoheptan-3-yl]carbamate;tert-butyl N-[(2R,3S)-1-[(2-cyclobutylpyrazol-3-yl)amino]-2-hydroxy-1-oxoheptan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3S)-1-[(2-cyclobutylpyrazol-3-yl)amino]-2-hydroxy-1-oxoheptan-3-yl]carbamate;tert-butyl N-[(2R,3S)-1-[(2-cyclobutylpyrazol-3-yl)amino]-2-hydroxy-1-oxoheptan-3-yl]carbamate is CCCC[C@H](NC(=O)OC(C)(C)C)[C@@H](O)C(=O)Nc1ccnn1C1CCC1.CCCC[C@H](NC(=O)OC(C)(C)C)[C@H](O)C(=O)Nc1ccnn1C1CCC1.
What is the InChIKey of tert-butyl N-[(2S,3S)-1-[(2-cyclobutylpyrazol-3-yl)amino]-2-hydroxy-1-oxoheptan-3-yl]carbamate;tert-butyl N-[(2R,3S)-1-[(2-cyclobutylpyrazol-3-yl)amino]-2-hydroxy-1-oxoheptan-3-yl]carbamate?
The InChIKey is ODAWPTRNOYXOSD-QNQDLDTESA-N. The full InChI is InChI=1S/2C19H32N4O4/c2*1-5-6-10-14(21-18(26)27-19(2,3)4)16(24)17(25)22-15-11-12-20-23(15)13-8-7-9-13/h2*11-14,16,24H,5-10H2,1-4H3,(H,21,26)(H,22,25)/t14-,16+;14-,16-/m00/s1.
What are the key properties of tert-butyl N-[(2S,3S)-1-[(2-cyclobutylpyrazol-3-yl)amino]-2-hydroxy-1-oxoheptan-3-yl]carbamate;tert-butyl N-[(2R,3S)-1-[(2-cyclobutylpyrazol-3-yl)amino]-2-hydroxy-1-oxoheptan-3-yl]carbamate?
tert-butyl N-[(2S,3S)-1-[(2-cyclobutylpyrazol-3-yl)amino]-2-hydroxy-1-oxoheptan-3-yl]carbamate;tert-butyl N-[(2R,3S)-1-[(2-cyclobutylpyrazol-3-yl)amino]-2-hydroxy-1-oxoheptan-3-yl]carbamate has a molecular weight of 760.98 g/mol, XLogP of 5.98, 16 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3S)-1-[(2-cyclobutylpyrazol-3-yl)amino]-2-hydroxy-1-oxoheptan-3-yl]carbamate;tert-butyl N-[(2R,3S)-1-[(2-cyclobutylpyrazol-3-yl)amino]-2-hydroxy-1-oxoheptan-3-yl]carbamate is sourced from PubChem (CID 159958741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).