tert-butyl N-[(1R,6R,7R)-7-[6-[(3-chloro-5-cyanopyridine-2-carbonyl)amino]-3-fluoro-2-pyridinyl]-7,10,10-trimethyl-1-oxospiro[1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,8-diene-4,1'-cyclopropane]-9-yl]carbamate

C29H33ClFN7O4S — CID 121278621

About tert-butyl N-[(1R,6R,7R)-7-[6-[(3-chloro-5-cyanopyridine-2-carbonyl)amino]-3-fluoro-2-pyridinyl]-7,10,10-trimethyl-1-oxospiro[1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,8-diene-4,1'-cyclopropane]-9-yl]carbamate

tert-butyl N-[(1R,6R,7R)-7-[6-[(3-chloro-5-cyanopyridine-2-carbonyl)amino]-3-fluoro-2-pyridinyl]-7,10,10-trimethyl-1-oxospiro[1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,8-diene-4,1'-cyclopropane]-9-yl]carbamate (PubChem CID 121278621) has the molecular formula C29H33ClFN7O4S and a molecular weight of 630.15 g/mol. Its IUPAC name is tert-butyl N-[(1R,6R,7R)-7-[6-[(3-chloro-5-cyanopyridine-2-carbonyl)amino]-3-fluoro-2-pyridinyl]-7,10,10-trimethyl-1-oxospiro[1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,8-diene-4,1'-cyclopropane]-9-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1R,6R,7R)-7-[6-[(3-chloro-5-cyanopyridine-2-carbonyl)amino]-3-fluoro-2-pyridinyl]-7,10,10-trimethyl-1-oxospiro[1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,8-diene-4,1'-cyclopropane]-9-yl]carbamate
• PubChem CID: 121278621
• Molecular Formula: C29H33ClFN7O4S
• Molecular Weight: 630.15 g/mol
• Exact Mass: 629.20
• IUPAC Name: tert-butyl N-[(1R,6R,7R)-7-[6-[(3-chloro-5-cyanopyridine-2-carbonyl)amino]-3-fluoro-2-pyridinyl]-7,10,10-trimethyl-1-oxospiro[1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,8-diene-4,1'-cyclopropane]-9-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NC1=N[C@](C)(c2nc(NC(=O)c3ncc(C#N)cc3Cl)ccc2F)[C@H]2CC3(CC3)CN=[S@]2(=O)C1(C)C
• InChI: InChI=1S/C29H33ClFN7O4S/c1-26(2,3)42-25(40)37-24-27(4,5)43(41)19(12-29(9-10-29)15-34-43)28(6,38-24)22-18(31)7-8-20(35-22)36-23(39)21-17(30)11-16(13-32)14-33-21/h7-8,11,14,19H,9-10,12,15H2,1-6H3,(H,35,36,39)(H,37,38,40)/t19-,28+,43-/m1/s1
• InChIKey: LERLUDZEVIFMIR-BPDGYNBGSA-N
• XLogP: 5.34
• TPSA: 158.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.15
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,6R,7R)-7-[6-[(3-chloro-5-cyanopyridine-2-carbonyl)amino]-3-fluoro-2-pyridinyl]-7,10,10-trimethyl-1-oxospiro[1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,8-diene-4,1'-cyclopropane]-9-yl]carbamate?

The IUPAC name of tert-butyl N-[(1R,6R,7R)-7-[6-[(3-chloro-5-cyanopyridine-2-carbonyl)amino]-3-fluoro-2-pyridinyl]-7,10,10-trimethyl-1-oxospiro[1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,8-diene-4,1'-cyclopropane]-9-yl]carbamate (CID 121278621) is tert-butyl N-[(1R,6R,7R)-7-[6-[(3-chloro-5-cyanopyridine-2-carbonyl)amino]-3-fluoro-2-pyridinyl]-7,10,10-trimethyl-1-oxospiro[1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,8-diene-4,1'-cyclopropane]-9-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(1R,6R,7R)-7-[6-[(3-chloro-5-cyanopyridine-2-carbonyl)amino]-3-fluoro-2-pyridinyl]-7,10,10-trimethyl-1-oxospiro[1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,8-diene-4,1'-cyclopropane]-9-yl]carbamate?

The canonical SMILES for tert-butyl N-[(1R,6R,7R)-7-[6-[(3-chloro-5-cyanopyridine-2-carbonyl)amino]-3-fluoro-2-pyridinyl]-7,10,10-trimethyl-1-oxospiro[1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,8-diene-4,1'-cyclopropane]-9-yl]carbamate is CC(C)(C)OC(=O)NC1=N[C@](C)(c2nc(NC(=O)c3ncc(C#N)cc3Cl)ccc2F)[C@H]2CC3(CC3)CN=[S@]2(=O)C1(C)C.

What is the InChIKey of tert-butyl N-[(1R,6R,7R)-7-[6-[(3-chloro-5-cyanopyridine-2-carbonyl)amino]-3-fluoro-2-pyridinyl]-7,10,10-trimethyl-1-oxospiro[1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,8-diene-4,1'-cyclopropane]-9-yl]carbamate?

The InChIKey is LERLUDZEVIFMIR-BPDGYNBGSA-N. The full InChI is InChI=1S/C29H33ClFN7O4S/c1-26(2,3)42-25(40)37-24-27(4,5)43(41)19(12-29(9-10-29)15-34-43)28(6,38-24)22-18(31)7-8-20(35-22)36-23(39)21-17(30)11-16(13-32)14-33-21/h7-8,11,14,19H,9-10,12,15H2,1-6H3,(H,35,36,39)(H,37,38,40)/t19-,28+,43-/m1/s1.

What are the key properties of tert-butyl N-[(1R,6R,7R)-7-[6-[(3-chloro-5-cyanopyridine-2-carbonyl)amino]-3-fluoro-2-pyridinyl]-7,10,10-trimethyl-1-oxospiro[1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,8-diene-4,1'-cyclopropane]-9-yl]carbamate?

tert-butyl N-[(1R,6R,7R)-7-[6-[(3-chloro-5-cyanopyridine-2-carbonyl)amino]-3-fluoro-2-pyridinyl]-7,10,10-trimethyl-1-oxospiro[1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,8-diene-4,1'-cyclopropane]-9-yl]carbamate has a molecular weight of 630.15 g/mol, XLogP of 5.34, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1R,6R,7R)-7-[6-[(3-chloro-5-cyanopyridine-2-carbonyl)amino]-3-fluoro-2-pyridinyl]-7,10,10-trimethyl-1-oxospiro[1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,8-diene-4,1'-cyclopropane]-9-yl]carbamate is sourced from PubChem (CID 121278621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).