tert-butyl N-[[4-[(3R)-4-[(7-chloro-2-oxo-3H-1,3-benzoxazol-5-yl)amino]-3-[[4-[2-methyl-6-(3-methylbutanoyl)-3-pyridinyl]phenyl]methyl]-4-oxobutanoyl]cyclohexyl]methyl]carbamate

C41H49ClN4O7 — CID 158935086

About tert-butyl N-[[4-[(3R)-4-[(7-chloro-2-oxo-3H-1,3-benzoxazol-5-yl)amino]-3-[[4-[2-methyl-6-(3-methylbutanoyl)-3-pyridinyl]phenyl]methyl]-4-oxobutanoyl]cyclohexyl]methyl]carbamate

tert-butyl N-[[4-[(3R)-4-[(7-chloro-2-oxo-3H-1,3-benzoxazol-5-yl)amino]-3-[[4-[2-methyl-6-(3-methylbutanoyl)-3-pyridinyl]phenyl]methyl]-4-oxobutanoyl]cyclohexyl]methyl]carbamate (PubChem CID 158935086) has the molecular formula C41H49ClN4O7 and a molecular weight of 745.32 g/mol. Its IUPAC name is tert-butyl N-[[4-[(3R)-4-[(7-chloro-2-oxo-3H-1,3-benzoxazol-5-yl)amino]-3-[[4-[2-methyl-6-(3-methylbutanoyl)-3-pyridinyl]phenyl]methyl]-4-oxobutanoyl]cyclohexyl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[4-[(3R)-4-[(7-chloro-2-oxo-3H-1,3-benzoxazol-5-yl)amino]-3-[[4-[2-methyl-6-(3-methylbutanoyl)-3-pyridinyl]phenyl]methyl]-4-oxobutanoyl]cyclohexyl]methyl]carbamate
• PubChem CID: 158935086
• Molecular Formula: C41H49ClN4O7
• Molecular Weight: 745.32 g/mol
• Exact Mass: 744.33
• IUPAC Name: tert-butyl N-[[4-[(3R)-4-[(7-chloro-2-oxo-3H-1,3-benzoxazol-5-yl)amino]-3-[[4-[2-methyl-6-(3-methylbutanoyl)-3-pyridinyl]phenyl]methyl]-4-oxobutanoyl]cyclohexyl]methyl]carbamate
• SMILES: Cc1nc(C(=O)CC(C)C)ccc1-c1ccc(C[C@H](CC(=O)C2CCC(CNC(=O)OC(C)(C)C)CC2)C(=O)Nc2cc(Cl)c3oc(=O)[nH]c3c2)cc1
• InChI: InChI=1S/C41H49ClN4O7/c1-23(2)17-36(48)33-16-15-31(24(3)44-33)27-11-7-25(8-12-27)18-29(38(49)45-30-20-32(42)37-34(21-30)46-40(51)52-37)19-35(47)28-13-9-26(10-14-28)22-43-39(50)53-41(4,5)6/h7-8,11-12,15-16,20-21,23,26,28-29H,9-10,13-14,17-19,22H2,1-6H3,(H,43,50)(H,45,49)(H,46,51)/t26?,28?,29-/m1/s1
• InChIKey: JJNWAVBSMBNWEO-UYTNTSMZSA-N
• XLogP: 8.46
• TPSA: 160.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.32
LogP ≤ 5	8.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[(3R)-4-[(7-chloro-2-oxo-3H-1,3-benzoxazol-5-yl)amino]-3-[[4-[2-methyl-6-(3-methylbutanoyl)-3-pyridinyl]phenyl]methyl]-4-oxobutanoyl]cyclohexyl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[4-[(3R)-4-[(7-chloro-2-oxo-3H-1,3-benzoxazol-5-yl)amino]-3-[[4-[2-methyl-6-(3-methylbutanoyl)-3-pyridinyl]phenyl]methyl]-4-oxobutanoyl]cyclohexyl]methyl]carbamate (CID 158935086) is tert-butyl N-[[4-[(3R)-4-[(7-chloro-2-oxo-3H-1,3-benzoxazol-5-yl)amino]-3-[[4-[2-methyl-6-(3-methylbutanoyl)-3-pyridinyl]phenyl]methyl]-4-oxobutanoyl]cyclohexyl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[4-[(3R)-4-[(7-chloro-2-oxo-3H-1,3-benzoxazol-5-yl)amino]-3-[[4-[2-methyl-6-(3-methylbutanoyl)-3-pyridinyl]phenyl]methyl]-4-oxobutanoyl]cyclohexyl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[4-[(3R)-4-[(7-chloro-2-oxo-3H-1,3-benzoxazol-5-yl)amino]-3-[[4-[2-methyl-6-(3-methylbutanoyl)-3-pyridinyl]phenyl]methyl]-4-oxobutanoyl]cyclohexyl]methyl]carbamate is Cc1nc(C(=O)CC(C)C)ccc1-c1ccc(C[C@H](CC(=O)C2CCC(CNC(=O)OC(C)(C)C)CC2)C(=O)Nc2cc(Cl)c3oc(=O)[nH]c3c2)cc1.

What is the InChIKey of tert-butyl N-[[4-[(3R)-4-[(7-chloro-2-oxo-3H-1,3-benzoxazol-5-yl)amino]-3-[[4-[2-methyl-6-(3-methylbutanoyl)-3-pyridinyl]phenyl]methyl]-4-oxobutanoyl]cyclohexyl]methyl]carbamate?

The InChIKey is JJNWAVBSMBNWEO-UYTNTSMZSA-N. The full InChI is InChI=1S/C41H49ClN4O7/c1-23(2)17-36(48)33-16-15-31(24(3)44-33)27-11-7-25(8-12-27)18-29(38(49)45-30-20-32(42)37-34(21-30)46-40(51)52-37)19-35(47)28-13-9-26(10-14-28)22-43-39(50)53-41(4,5)6/h7-8,11-12,15-16,20-21,23,26,28-29H,9-10,13-14,17-19,22H2,1-6H3,(H,43,50)(H,45,49)(H,46,51)/t26?,28?,29-/m1/s1.

What are the key properties of tert-butyl N-[[4-[(3R)-4-[(7-chloro-2-oxo-3H-1,3-benzoxazol-5-yl)amino]-3-[[4-[2-methyl-6-(3-methylbutanoyl)-3-pyridinyl]phenyl]methyl]-4-oxobutanoyl]cyclohexyl]methyl]carbamate?

tert-butyl N-[[4-[(3R)-4-[(7-chloro-2-oxo-3H-1,3-benzoxazol-5-yl)amino]-3-[[4-[2-methyl-6-(3-methylbutanoyl)-3-pyridinyl]phenyl]methyl]-4-oxobutanoyl]cyclohexyl]methyl]carbamate has a molecular weight of 745.32 g/mol, XLogP of 8.46, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[4-[(3R)-4-[(7-chloro-2-oxo-3H-1,3-benzoxazol-5-yl)amino]-3-[[4-[2-methyl-6-(3-methylbutanoyl)-3-pyridinyl]phenyl]methyl]-4-oxobutanoyl]cyclohexyl]methyl]carbamate is sourced from PubChem (CID 158935086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).