methyl N-[(2S)-1-[(2S)-2-[[4-[[N-[[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C44H57N7O8 — CID 59540352

About methyl N-[(2S)-1-[(2S)-2-[[4-[[N-[[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[[4-[[N-[[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 59540352) has the molecular formula C44H57N7O8 and a molecular weight of 811.98 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[[4-[[N-[[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[[4-[[N-[[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 59540352
• Molecular Formula: C44H57N7O8
• Molecular Weight: 811.98 g/mol
• Exact Mass: 811.43
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[[4-[[N-[[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: CC[C@H](NC(=O)OC)C(=O)N1CCC[C@H]1C(=O)Nc1ccc(CN(Cc2ccc(NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)OC)C(C)(C)C)cc2)c2ccccc2)cc1
• InChI: InChI=1S/C44H57N7O8/c1-7-34(47-42(56)58-5)40(54)50-25-11-15-35(50)38(52)45-31-21-17-29(18-22-31)27-49(33-13-9-8-10-14-33)28-30-19-23-32(24-20-30)46-39(53)36-16-12-26-51(36)41(55)37(44(2,3)4)48-43(57)59-6/h8-10,13-14,17-24,34-37H,7,11-12,15-16,25-28H2,1-6H3,(H,45,52)(H,46,53)(H,47,56)(H,48,57)/t34-,35-,36-,37+/m0/s1
• InChIKey: NKTLZSWBMORHOR-MYOMABOUSA-N
• XLogP: 5.66
• TPSA: 178.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	811.98
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[[4-[[N-[[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[[4-[[N-[[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 59540352) is methyl N-[(2S)-1-[(2S)-2-[[4-[[N-[[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[[4-[[N-[[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[[4-[[N-[[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is CC[C@H](NC(=O)OC)C(=O)N1CCC[C@H]1C(=O)Nc1ccc(CN(Cc2ccc(NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)OC)C(C)(C)C)cc2)c2ccccc2)cc1.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[[4-[[N-[[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is NKTLZSWBMORHOR-MYOMABOUSA-N. The full InChI is InChI=1S/C44H57N7O8/c1-7-34(47-42(56)58-5)40(54)50-25-11-15-35(50)38(52)45-31-21-17-29(18-22-31)27-49(33-13-9-8-10-14-33)28-30-19-23-32(24-20-30)46-39(53)36-16-12-26-51(36)41(55)37(44(2,3)4)48-43(57)59-6/h8-10,13-14,17-24,34-37H,7,11-12,15-16,25-28H2,1-6H3,(H,45,52)(H,46,53)(H,47,56)(H,48,57)/t34-,35-,36-,37+/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[[4-[[N-[[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-2-[[4-[[N-[[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 811.98 g/mol, XLogP of 5.66, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[[4-[[N-[[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 59540352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).