tert-butyl N-[3-cyclopropyl-5-[[2-[(5S)-5-methyl-2-[2-(oxan-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C38H49N5O7S — CID 164752718

IUPACtert-butyl N-[3-cyclopropyl-5-[[2-[(5S)-5-methyl-2-[2-(oxan-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESC[C@H]1CCC(c2ccc3sc(C4CCOCC4)nc3c2)N(C(=O)C(=O)Nc2cnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c(C3CC3)c2)C1
InChIInChI=1S/C38H49N5O7S/c1-22-8-12-29(25-11-13-30-28(18-25)41-33(51-30)24-14-16-48-17-15-24)42(21-22)34(45)32(44)40-26-19-27(23-9-10-23)31(39-20-26)43(35(46)49-37(2,3)4)36(47)50-38(5,6)7/h11,13,18-20,22-24,29H,8-10,12,14-17,21H2,1-7H3,(H,40,44)/t22-,29?/m0/s1
InChIKeyLRDSGTKJURAGQL-RBQQCVMASA-N
MW719.90 g/mol
LogP8.08
Rot. Bonds5

About tert-butyl N-[3-cyclopropyl-5-[[2-[(5S)-5-methyl-2-[2-(oxan-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[3-cyclopropyl-5-[[2-[(5S)-5-methyl-2-[2-(oxan-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 164752718) has the molecular formula C38H49N5O7S and a molecular weight of 719.90 g/mol. Its IUPAC name is tert-butyl N-[3-cyclopropyl-5-[[2-[(5S)-5-methyl-2-[2-(oxan-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-cyclopropyl-5-[[2-[(5S)-5-methyl-2-[2-(oxan-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID164752718
Molecular FormulaC38H49N5O7S
Molecular Weight719.90 g/mol
Exact Mass719.34
IUPAC Nametert-butyl N-[3-cyclopropyl-5-[[2-[(5S)-5-methyl-2-[2-(oxan-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESC[C@H]1CCC(c2ccc3sc(C4CCOCC4)nc3c2)N(C(=O)C(=O)Nc2cnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c(C3CC3)c2)C1
InChIInChI=1S/C38H49N5O7S/c1-22-8-12-29(25-11-13-30-28(18-25)41-33(51-30)24-14-16-48-17-15-24)42(21-22)34(45)32(44)40-26-19-27(23-9-10-23)31(39-20-26)43(35(46)49-37(2,3)4)36(47)50-38(5,6)7/h11,13,18-20,22-24,29H,8-10,12,14-17,21H2,1-7H3,(H,40,44)/t22-,29?/m0/s1
InChIKeyLRDSGTKJURAGQL-RBQQCVMASA-N
XLogP8.08
TPSA140.26 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.90
LogP ≤ 58.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze tert-butyl N-[3-cyclopropyl-5-[[2-[(5S)-5-methyl-2-[2-(oxan-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

N-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(5S)-5-methyl-2-[2-(oxan-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide
CID 164753457
N-(5,6-dimethyl-3-pyridinyl)-2-[5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide
CID 164961807
tert-butyl N-[3-cyclopropyl-5-[[2-[(2S,5R)-2-[2-(2-methoxyethyl)-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate
CID 164751396
N-(5-chloro-6-methyl-3-pyridinyl)-2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide
CID 164753520
tert-butyl N-[3-ethyl-5-[[2-[(5S)-5-methyl-2-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 175639180
N-[6-amino-5-(oxetan-3-yl)-3-pyridinyl]-2-[(2R,5S)-5-methyl-2-[2-(1,2,2-trimethylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide
CID 169112249
N-[6-amino-5-(oxetan-3-yl)-3-pyridinyl]-2-[(2R,5S)-5-methyl-2-[2-[(4R)-1,2,2-trimethylpiperidin-4-yl]-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide
CID 169112392
2-fluoro-5-[[2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide
CID 169112511
N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5S)-5-methyl-2-[2-[(4R)-1-methyl-2-oxopiperidin-4-yl]-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide
CID 164753331
2-[(2S,5R)-2-(2-amino-1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-N-(6-amino-5-methyl-3-pyridinyl)-2-oxoacetamide
CID 164751446
5-[[2-[(5S)-2-[2-(1-ethylpiperidin-4-yl)-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-2-methoxypyridine-3-carboxamide
CID 167034397
2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxo-N-[3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-6-yl]acetamide
CID 169113775

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-cyclopropyl-5-[[2-[(5S)-5-methyl-2-[2-(oxan-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[3-cyclopropyl-5-[[2-[(5S)-5-methyl-2-[2-(oxan-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 164752718) is tert-butyl N-[3-cyclopropyl-5-[[2-[(5S)-5-methyl-2-[2-(oxan-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-cyclopropyl-5-[[2-[(5S)-5-methyl-2-[2-(oxan-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[3-cyclopropyl-5-[[2-[(5S)-5-methyl-2-[2-(oxan-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is C[C@H]1CCC(c2ccc3sc(C4CCOCC4)nc3c2)N(C(=O)C(=O)Nc2cnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c(C3CC3)c2)C1.
What is the InChIKey of tert-butyl N-[3-cyclopropyl-5-[[2-[(5S)-5-methyl-2-[2-(oxan-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is LRDSGTKJURAGQL-RBQQCVMASA-N. The full InChI is InChI=1S/C38H49N5O7S/c1-22-8-12-29(25-11-13-30-28(18-25)41-33(51-30)24-14-16-48-17-15-24)42(21-22)34(45)32(44)40-26-19-27(23-9-10-23)31(39-20-26)43(35(46)49-37(2,3)4)36(47)50-38(5,6)7/h11,13,18-20,22-24,29H,8-10,12,14-17,21H2,1-7H3,(H,40,44)/t22-,29?/m0/s1.
What are the key properties of tert-butyl N-[3-cyclopropyl-5-[[2-[(5S)-5-methyl-2-[2-(oxan-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[3-cyclopropyl-5-[[2-[(5S)-5-methyl-2-[2-(oxan-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 719.90 g/mol, XLogP of 8.08, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-cyclopropyl-5-[[2-[(5S)-5-methyl-2-[2-(oxan-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 164752718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).