tert-butyl N-[(2S)-1-hydroxy-3-[4-[(5-methyl-1-phenylpyrazole-4-carbonyl)amino]phenyl]propan-2-yl]-N-[(2S)-2-hydroxy-3-phenoxypropyl]carbamate

C34H40N4O6 — CID 91002206

IUPACtert-butyl N-[(2S)-1-hydroxy-3-[4-[(5-methyl-1-phenylpyrazole-4-carbonyl)amino]phenyl]propan-2-yl]-N-[(2S)-2-hydroxy-3-phenoxypropyl]carbamate
SMILESCc1c(C(=O)Nc2ccc(C[C@@H](CO)N(C[C@H](O)COc3ccccc3)C(=O)OC(C)(C)C)cc2)cnn1-c1ccccc1
InChIInChI=1S/C34H40N4O6/c1-24-31(20-35-38(24)27-11-7-5-8-12-27)32(41)36-26-17-15-25(16-18-26)19-28(22-39)37(33(42)44-34(2,3)4)21-29(40)23-43-30-13-9-6-10-14-30/h5-18,20,28-29,39-40H,19,21-23H2,1-4H3,(H,36,41)/t28-,29-/m0/s1
InChIKeyTYSQHBVCOSFXSQ-VMPREFPWSA-N
MW600.72 g/mol
LogP5.01
Rot. Bonds12

About tert-butyl N-[(2S)-1-hydroxy-3-[4-[(5-methyl-1-phenylpyrazole-4-carbonyl)amino]phenyl]propan-2-yl]-N-[(2S)-2-hydroxy-3-phenoxypropyl]carbamate

tert-butyl N-[(2S)-1-hydroxy-3-[4-[(5-methyl-1-phenylpyrazole-4-carbonyl)amino]phenyl]propan-2-yl]-N-[(2S)-2-hydroxy-3-phenoxypropyl]carbamate (PubChem CID 91002206) has the molecular formula C34H40N4O6 and a molecular weight of 600.72 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-hydroxy-3-[4-[(5-methyl-1-phenylpyrazole-4-carbonyl)amino]phenyl]propan-2-yl]-N-[(2S)-2-hydroxy-3-phenoxypropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-hydroxy-3-[4-[(5-methyl-1-phenylpyrazole-4-carbonyl)amino]phenyl]propan-2-yl]-N-[(2S)-2-hydroxy-3-phenoxypropyl]carbamate
PubChem CID91002206
Molecular FormulaC34H40N4O6
Molecular Weight600.72 g/mol
Exact Mass600.29
IUPAC Nametert-butyl N-[(2S)-1-hydroxy-3-[4-[(5-methyl-1-phenylpyrazole-4-carbonyl)amino]phenyl]propan-2-yl]-N-[(2S)-2-hydroxy-3-phenoxypropyl]carbamate
SMILESCc1c(C(=O)Nc2ccc(C[C@@H](CO)N(C[C@H](O)COc3ccccc3)C(=O)OC(C)(C)C)cc2)cnn1-c1ccccc1
InChIInChI=1S/C34H40N4O6/c1-24-31(20-35-38(24)27-11-7-5-8-12-27)32(41)36-26-17-15-25(16-18-26)19-28(22-39)37(33(42)44-34(2,3)4)21-29(40)23-43-30-13-9-6-10-14-30/h5-18,20,28-29,39-40H,19,21-23H2,1-4H3,(H,36,41)/t28-,29-/m0/s1
InChIKeyTYSQHBVCOSFXSQ-VMPREFPWSA-N
XLogP5.01
TPSA126.15 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.72
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[(2S)-1-hydroxy-3-[4-[(5-methyl-1-phenylpyrazole-4-carbonyl)amino]phenyl]propan-2-yl]-N-[(2S)-2-hydroxy-3-phenoxypropyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-hydroxy-3-[4-[(5-methyl-1-phenylpyrazole-4-carbonyl)amino]phenyl]propan-2-yl]-N-[(2S)-2-hydroxy-3-phenoxypropyl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-hydroxy-3-[4-[(5-methyl-1-phenylpyrazole-4-carbonyl)amino]phenyl]propan-2-yl]-N-[(2S)-2-hydroxy-3-phenoxypropyl]carbamate (CID 91002206) is tert-butyl N-[(2S)-1-hydroxy-3-[4-[(5-methyl-1-phenylpyrazole-4-carbonyl)amino]phenyl]propan-2-yl]-N-[(2S)-2-hydroxy-3-phenoxypropyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-hydroxy-3-[4-[(5-methyl-1-phenylpyrazole-4-carbonyl)amino]phenyl]propan-2-yl]-N-[(2S)-2-hydroxy-3-phenoxypropyl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-hydroxy-3-[4-[(5-methyl-1-phenylpyrazole-4-carbonyl)amino]phenyl]propan-2-yl]-N-[(2S)-2-hydroxy-3-phenoxypropyl]carbamate is Cc1c(C(=O)Nc2ccc(C[C@@H](CO)N(C[C@H](O)COc3ccccc3)C(=O)OC(C)(C)C)cc2)cnn1-c1ccccc1.
What is the InChIKey of tert-butyl N-[(2S)-1-hydroxy-3-[4-[(5-methyl-1-phenylpyrazole-4-carbonyl)amino]phenyl]propan-2-yl]-N-[(2S)-2-hydroxy-3-phenoxypropyl]carbamate?
The InChIKey is TYSQHBVCOSFXSQ-VMPREFPWSA-N. The full InChI is InChI=1S/C34H40N4O6/c1-24-31(20-35-38(24)27-11-7-5-8-12-27)32(41)36-26-17-15-25(16-18-26)19-28(22-39)37(33(42)44-34(2,3)4)21-29(40)23-43-30-13-9-6-10-14-30/h5-18,20,28-29,39-40H,19,21-23H2,1-4H3,(H,36,41)/t28-,29-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-hydroxy-3-[4-[(5-methyl-1-phenylpyrazole-4-carbonyl)amino]phenyl]propan-2-yl]-N-[(2S)-2-hydroxy-3-phenoxypropyl]carbamate?
tert-butyl N-[(2S)-1-hydroxy-3-[4-[(5-methyl-1-phenylpyrazole-4-carbonyl)amino]phenyl]propan-2-yl]-N-[(2S)-2-hydroxy-3-phenoxypropyl]carbamate has a molecular weight of 600.72 g/mol, XLogP of 5.01, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-hydroxy-3-[4-[(5-methyl-1-phenylpyrazole-4-carbonyl)amino]phenyl]propan-2-yl]-N-[(2S)-2-hydroxy-3-phenoxypropyl]carbamate is sourced from PubChem (CID 91002206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).