tert-butyl N-[(2S)-5-amino-1-[2-chloro-3-[3-[(8S)-7,7-dimethyl-8-[(2S,4R)-4-[(2-methylpropan-2-yl)oxy]-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidine-1-carbonyl]-6,8-dihydro-4H-triazolo[5,1-c][1,4]oxazepin-3-yl]propyl]phenoxy]-5-oxopentan-2-yl]carbamate

C49H67ClN8O8S — CID 176573002

About tert-butyl N-[(2S)-5-amino-1-[2-chloro-3-[3-[(8S)-7,7-dimethyl-8-[(2S,4R)-4-[(2-methylpropan-2-yl)oxy]-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidine-1-carbonyl]-6,8-dihydro-4H-triazolo[5,1-c][1,4]oxazepin-3-yl]propyl]phenoxy]-5-oxopentan-2-yl]carbamate

tert-butyl N-[(2S)-5-amino-1-[2-chloro-3-[3-[(8S)-7,7-dimethyl-8-[(2S,4R)-4-[(2-methylpropan-2-yl)oxy]-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidine-1-carbonyl]-6,8-dihydro-4H-triazolo[5,1-c][1,4]oxazepin-3-yl]propyl]phenoxy]-5-oxopentan-2-yl]carbamate (PubChem CID 176573002) has the molecular formula C49H67ClN8O8S and a molecular weight of 963.64 g/mol. Its IUPAC name is tert-butyl N-[(2S)-5-amino-1-[2-chloro-3-[3-[(8S)-7,7-dimethyl-8-[(2S,4R)-4-[(2-methylpropan-2-yl)oxy]-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidine-1-carbonyl]-6,8-dihydro-4H-triazolo[5,1-c][1,4]oxazepin-3-yl]propyl]phenoxy]-5-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-5-amino-1-[2-chloro-3-[3-[(8S)-7,7-dimethyl-8-[(2S,4R)-4-[(2-methylpropan-2-yl)oxy]-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidine-1-carbonyl]-6,8-dihydro-4H-triazolo[5,1-c][1,4]oxazepin-3-yl]propyl]phenoxy]-5-oxopentan-2-yl]carbamate
• PubChem CID: 176573002
• Molecular Formula: C49H67ClN8O8S
• Molecular Weight: 963.64 g/mol
• Exact Mass: 962.45
• IUPAC Name: tert-butyl N-[(2S)-5-amino-1-[2-chloro-3-[3-[(8S)-7,7-dimethyl-8-[(2S,4R)-4-[(2-methylpropan-2-yl)oxy]-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidine-1-carbonyl]-6,8-dihydro-4H-triazolo[5,1-c][1,4]oxazepin-3-yl]propyl]phenoxy]-5-oxopentan-2-yl]carbamate
• SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](OC(C)(C)C)CN2C(=O)[C@H]2n3nnc(CCCc4cccc(OC[C@H](CCC(N)=O)NC(=O)OC(C)(C)C)c4Cl)c3COCC2(C)C)cc1
• InChI: InChI=1S/C49H67ClN8O8S/c1-29(31-17-19-33(20-18-31)42-30(2)52-28-67-42)53-44(60)37-23-35(65-47(3,4)5)24-57(37)45(61)43-49(9,10)27-63-26-38-36(55-56-58(38)43)15-11-13-32-14-12-16-39(41(32)50)64-25-34(21-22-40(51)59)54-46(62)66-48(6,7)8/h12,14,16-20,28-29,34-35,37,43H,11,13,15,21-27H2,1-10H3,(H2,51,59)(H,53,60)(H,54,62)/t29-,34-,35+,37-,43+/m0/s1
• InChIKey: LQGPSVNHIPETAA-NESRTTHVSA-N
• XLogP: 7.84
• TPSA: 202.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	963.64
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-5-amino-1-[2-chloro-3-[3-[(8S)-7,7-dimethyl-8-[(2S,4R)-4-[(2-methylpropan-2-yl)oxy]-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidine-1-carbonyl]-6,8-dihydro-4H-triazolo[5,1-c][1,4]oxazepin-3-yl]propyl]phenoxy]-5-oxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-5-amino-1-[2-chloro-3-[3-[(8S)-7,7-dimethyl-8-[(2S,4R)-4-[(2-methylpropan-2-yl)oxy]-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidine-1-carbonyl]-6,8-dihydro-4H-triazolo[5,1-c][1,4]oxazepin-3-yl]propyl]phenoxy]-5-oxopentan-2-yl]carbamate (CID 176573002) is tert-butyl N-[(2S)-5-amino-1-[2-chloro-3-[3-[(8S)-7,7-dimethyl-8-[(2S,4R)-4-[(2-methylpropan-2-yl)oxy]-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidine-1-carbonyl]-6,8-dihydro-4H-triazolo[5,1-c][1,4]oxazepin-3-yl]propyl]phenoxy]-5-oxopentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-5-amino-1-[2-chloro-3-[3-[(8S)-7,7-dimethyl-8-[(2S,4R)-4-[(2-methylpropan-2-yl)oxy]-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidine-1-carbonyl]-6,8-dihydro-4H-triazolo[5,1-c][1,4]oxazepin-3-yl]propyl]phenoxy]-5-oxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-5-amino-1-[2-chloro-3-[3-[(8S)-7,7-dimethyl-8-[(2S,4R)-4-[(2-methylpropan-2-yl)oxy]-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidine-1-carbonyl]-6,8-dihydro-4H-triazolo[5,1-c][1,4]oxazepin-3-yl]propyl]phenoxy]-5-oxopentan-2-yl]carbamate is Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](OC(C)(C)C)CN2C(=O)[C@H]2n3nnc(CCCc4cccc(OC[C@H](CCC(N)=O)NC(=O)OC(C)(C)C)c4Cl)c3COCC2(C)C)cc1.

What is the InChIKey of tert-butyl N-[(2S)-5-amino-1-[2-chloro-3-[3-[(8S)-7,7-dimethyl-8-[(2S,4R)-4-[(2-methylpropan-2-yl)oxy]-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidine-1-carbonyl]-6,8-dihydro-4H-triazolo[5,1-c][1,4]oxazepin-3-yl]propyl]phenoxy]-5-oxopentan-2-yl]carbamate?

The InChIKey is LQGPSVNHIPETAA-NESRTTHVSA-N. The full InChI is InChI=1S/C49H67ClN8O8S/c1-29(31-17-19-33(20-18-31)42-30(2)52-28-67-42)53-44(60)37-23-35(65-47(3,4)5)24-57(37)45(61)43-49(9,10)27-63-26-38-36(55-56-58(38)43)15-11-13-32-14-12-16-39(41(32)50)64-25-34(21-22-40(51)59)54-46(62)66-48(6,7)8/h12,14,16-20,28-29,34-35,37,43H,11,13,15,21-27H2,1-10H3,(H2,51,59)(H,53,60)(H,54,62)/t29-,34-,35+,37-,43+/m0/s1.

What are the key properties of tert-butyl N-[(2S)-5-amino-1-[2-chloro-3-[3-[(8S)-7,7-dimethyl-8-[(2S,4R)-4-[(2-methylpropan-2-yl)oxy]-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidine-1-carbonyl]-6,8-dihydro-4H-triazolo[5,1-c][1,4]oxazepin-3-yl]propyl]phenoxy]-5-oxopentan-2-yl]carbamate?

tert-butyl N-[(2S)-5-amino-1-[2-chloro-3-[3-[(8S)-7,7-dimethyl-8-[(2S,4R)-4-[(2-methylpropan-2-yl)oxy]-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidine-1-carbonyl]-6,8-dihydro-4H-triazolo[5,1-c][1,4]oxazepin-3-yl]propyl]phenoxy]-5-oxopentan-2-yl]carbamate has a molecular weight of 963.64 g/mol, XLogP of 7.84, 17 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-5-amino-1-[2-chloro-3-[3-[(8S)-7,7-dimethyl-8-[(2S,4R)-4-[(2-methylpropan-2-yl)oxy]-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidine-1-carbonyl]-6,8-dihydro-4H-triazolo[5,1-c][1,4]oxazepin-3-yl]propyl]phenoxy]-5-oxopentan-2-yl]carbamate is sourced from PubChem (CID 176573002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).