tert-butyl N-[1-[2-[3-chloro-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzoyl]hydrazinyl]-2-methyl-1-oxo-3-phenylpropan-2-yl]carbamate

C31H36ClN5O5S — CID 77408182

IUPACtert-butyl N-[1-[2-[3-chloro-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzoyl]hydrazinyl]-2-methyl-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCc1csc(C2CCCN2C(=O)c2cc(Cl)cc(C(=O)NNC(=O)C(C)(Cc3ccccc3)NC(=O)OC(C)(C)C)c2)n1
InChIInChI=1S/C31H36ClN5O5S/c1-19-18-43-26(33-19)24-12-9-13-37(24)27(39)22-14-21(15-23(32)16-22)25(38)35-36-28(40)31(5,17-20-10-7-6-8-11-20)34-29(41)42-30(2,3)4/h6-8,10-11,14-16,18,24H,9,12-13,17H2,1-5H3,(H,34,41)(H,35,38)(H,36,40)
InChIKeyKCZXYVHVXFHTHU-UHFFFAOYSA-N
MW626.18 g/mol
LogP5.37
Rot. Bonds7

About tert-butyl N-[1-[2-[3-chloro-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzoyl]hydrazinyl]-2-methyl-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[1-[2-[3-chloro-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzoyl]hydrazinyl]-2-methyl-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 77408182) has the molecular formula C31H36ClN5O5S and a molecular weight of 626.18 g/mol. Its IUPAC name is tert-butyl N-[1-[2-[3-chloro-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzoyl]hydrazinyl]-2-methyl-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-[3-chloro-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzoyl]hydrazinyl]-2-methyl-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID77408182
Molecular FormulaC31H36ClN5O5S
Molecular Weight626.18 g/mol
Exact Mass625.21
IUPAC Nametert-butyl N-[1-[2-[3-chloro-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzoyl]hydrazinyl]-2-methyl-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCc1csc(C2CCCN2C(=O)c2cc(Cl)cc(C(=O)NNC(=O)C(C)(Cc3ccccc3)NC(=O)OC(C)(C)C)c2)n1
InChIInChI=1S/C31H36ClN5O5S/c1-19-18-43-26(33-19)24-12-9-13-37(24)27(39)22-14-21(15-23(32)16-22)25(38)35-36-28(40)31(5,17-20-10-7-6-8-11-20)34-29(41)42-30(2,3)4/h6-8,10-11,14-16,18,24H,9,12-13,17H2,1-5H3,(H,34,41)(H,35,38)(H,36,40)
InChIKeyKCZXYVHVXFHTHU-UHFFFAOYSA-N
XLogP5.37
TPSA129.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.18
LogP ≤ 55.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-[3-chloro-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzoyl]hydrazinyl]-2-methyl-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[2-[3-chloro-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzoyl]hydrazinyl]-2-methyl-1-oxo-3-phenylpropan-2-yl]carbamate (CID 77408182) is tert-butyl N-[1-[2-[3-chloro-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzoyl]hydrazinyl]-2-methyl-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2-[3-chloro-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzoyl]hydrazinyl]-2-methyl-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-[3-chloro-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzoyl]hydrazinyl]-2-methyl-1-oxo-3-phenylpropan-2-yl]carbamate is Cc1csc(C2CCCN2C(=O)c2cc(Cl)cc(C(=O)NNC(=O)C(C)(Cc3ccccc3)NC(=O)OC(C)(C)C)c2)n1.
What is the InChIKey of tert-butyl N-[1-[2-[3-chloro-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzoyl]hydrazinyl]-2-methyl-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is KCZXYVHVXFHTHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36ClN5O5S/c1-19-18-43-26(33-19)24-12-9-13-37(24)27(39)22-14-21(15-23(32)16-22)25(38)35-36-28(40)31(5,17-20-10-7-6-8-11-20)34-29(41)42-30(2,3)4/h6-8,10-11,14-16,18,24H,9,12-13,17H2,1-5H3,(H,34,41)(H,35,38)(H,36,40).
What are the key properties of tert-butyl N-[1-[2-[3-chloro-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzoyl]hydrazinyl]-2-methyl-1-oxo-3-phenylpropan-2-yl]carbamate?
tert-butyl N-[1-[2-[3-chloro-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzoyl]hydrazinyl]-2-methyl-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 626.18 g/mol, XLogP of 5.37, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-[3-chloro-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzoyl]hydrazinyl]-2-methyl-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 77408182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).