tert-butyl N-[(2S)-1-[(2S,4S)-2-[[(2S)-1-(cyclopropylsulfonylamino)-4-methyl-1-oxopentan-2-yl]carbamoyl]-4-[[2-(2,3-dimethylanilino)benzoyl]amino]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C40H58N6O8S — CID 122184504

About tert-butyl N-[(2S)-1-[(2S,4S)-2-[[(2S)-1-(cyclopropylsulfonylamino)-4-methyl-1-oxopentan-2-yl]carbamoyl]-4-[[2-(2,3-dimethylanilino)benzoyl]amino]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(2S,4S)-2-[[(2S)-1-(cyclopropylsulfonylamino)-4-methyl-1-oxopentan-2-yl]carbamoyl]-4-[[2-(2,3-dimethylanilino)benzoyl]amino]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 122184504) has the molecular formula C40H58N6O8S and a molecular weight of 783.01 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(2S,4S)-2-[[(2S)-1-(cyclopropylsulfonylamino)-4-methyl-1-oxopentan-2-yl]carbamoyl]-4-[[2-(2,3-dimethylanilino)benzoyl]amino]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[(2S,4S)-2-[[(2S)-1-(cyclopropylsulfonylamino)-4-methyl-1-oxopentan-2-yl]carbamoyl]-4-[[2-(2,3-dimethylanilino)benzoyl]amino]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 122184504
• Molecular Formula: C40H58N6O8S
• Molecular Weight: 783.01 g/mol
• Exact Mass: 782.40
• IUPAC Name: tert-butyl N-[(2S)-1-[(2S,4S)-2-[[(2S)-1-(cyclopropylsulfonylamino)-4-methyl-1-oxopentan-2-yl]carbamoyl]-4-[[2-(2,3-dimethylanilino)benzoyl]amino]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: Cc1cccc(Nc2ccccc2C(=O)N[C@H]2C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)NS(=O)(=O)C3CC3)N(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C2)c1C
• InChI: InChI=1S/C40H58N6O8S/c1-23(2)20-31(35(48)45-55(52,53)27-18-19-27)43-36(49)32-21-26(22-46(32)37(50)33(39(5,6)7)44-38(51)54-40(8,9)10)41-34(47)28-15-11-12-16-30(28)42-29-17-13-14-24(3)25(29)4/h11-17,23,26-27,31-33,42H,18-22H2,1-10H3,(H,41,47)(H,43,49)(H,44,51)(H,45,48)/t26-,31-,32-,33+/m0/s1
• InChIKey: JOCFKBQCSFVYBE-CQJXGWKGSA-N
• XLogP: 4.83
• TPSA: 192.11 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	783.01
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(2S,4S)-2-[[(2S)-1-(cyclopropylsulfonylamino)-4-methyl-1-oxopentan-2-yl]carbamoyl]-4-[[2-(2,3-dimethylanilino)benzoyl]amino]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[(2S,4S)-2-[[(2S)-1-(cyclopropylsulfonylamino)-4-methyl-1-oxopentan-2-yl]carbamoyl]-4-[[2-(2,3-dimethylanilino)benzoyl]amino]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 122184504) is tert-butyl N-[(2S)-1-[(2S,4S)-2-[[(2S)-1-(cyclopropylsulfonylamino)-4-methyl-1-oxopentan-2-yl]carbamoyl]-4-[[2-(2,3-dimethylanilino)benzoyl]amino]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[(2S,4S)-2-[[(2S)-1-(cyclopropylsulfonylamino)-4-methyl-1-oxopentan-2-yl]carbamoyl]-4-[[2-(2,3-dimethylanilino)benzoyl]amino]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[(2S,4S)-2-[[(2S)-1-(cyclopropylsulfonylamino)-4-methyl-1-oxopentan-2-yl]carbamoyl]-4-[[2-(2,3-dimethylanilino)benzoyl]amino]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is Cc1cccc(Nc2ccccc2C(=O)N[C@H]2C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)NS(=O)(=O)C3CC3)N(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C2)c1C.

What is the InChIKey of tert-butyl N-[(2S)-1-[(2S,4S)-2-[[(2S)-1-(cyclopropylsulfonylamino)-4-methyl-1-oxopentan-2-yl]carbamoyl]-4-[[2-(2,3-dimethylanilino)benzoyl]amino]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is JOCFKBQCSFVYBE-CQJXGWKGSA-N. The full InChI is InChI=1S/C40H58N6O8S/c1-23(2)20-31(35(48)45-55(52,53)27-18-19-27)43-36(49)32-21-26(22-46(32)37(50)33(39(5,6)7)44-38(51)54-40(8,9)10)41-34(47)28-15-11-12-16-30(28)42-29-17-13-14-24(3)25(29)4/h11-17,23,26-27,31-33,42H,18-22H2,1-10H3,(H,41,47)(H,43,49)(H,44,51)(H,45,48)/t26-,31-,32-,33+/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[(2S,4S)-2-[[(2S)-1-(cyclopropylsulfonylamino)-4-methyl-1-oxopentan-2-yl]carbamoyl]-4-[[2-(2,3-dimethylanilino)benzoyl]amino]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[(2S,4S)-2-[[(2S)-1-(cyclopropylsulfonylamino)-4-methyl-1-oxopentan-2-yl]carbamoyl]-4-[[2-(2,3-dimethylanilino)benzoyl]amino]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 783.01 g/mol, XLogP of 4.83, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[(2S,4S)-2-[[(2S)-1-(cyclopropylsulfonylamino)-4-methyl-1-oxopentan-2-yl]carbamoyl]-4-[[2-(2,3-dimethylanilino)benzoyl]amino]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 122184504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).