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

C45H61N7O6 — CID 163457100

About methyl N-[(2S)-1-[(2S)-2-[[4-[[N-[[4-[[(2S)-1-[(2R)-2-(diethylamino)propanoyl]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-[(2R)-2-(diethylamino)propanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 163457100) has the molecular formula C45H61N7O6 and a molecular weight of 796.03 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[[4-[[N-[[4-[[(2S)-1-[(2R)-2-(diethylamino)propanoyl]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-[(2R)-2-(diethylamino)propanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 163457100
• Molecular Formula: C45H61N7O6
• Molecular Weight: 796.03 g/mol
• Exact Mass: 795.47
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[[4-[[N-[[4-[[(2S)-1-[(2R)-2-(diethylamino)propanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: CCN(CC)[C@H](C)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/C45H61N7O6/c1-8-49(9-2)31(3)42(55)51-27-13-17-37(51)40(53)46-34-23-19-32(20-24-34)29-50(36-15-11-10-12-16-36)30-33-21-25-35(26-22-33)47-41(54)38-18-14-28-52(38)43(56)39(45(4,5)6)48-44(57)58-7/h10-12,15-16,19-26,31,37-39H,8-9,13-14,17-18,27-30H2,1-7H3,(H,46,53)(H,47,54)(H,48,57)/t31-,37+,38+,39-/m1/s1
• InChIKey: BLJUQLHKYXEEST-OCZSTARJSA-N
• XLogP: 6.25
• TPSA: 143.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	796.03
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[[4-[[N-[[4-[[(2S)-1-[(2R)-2-(diethylamino)propanoyl]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-[(2R)-2-(diethylamino)propanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 163457100) is methyl N-[(2S)-1-[(2S)-2-[[4-[[N-[[4-[[(2S)-1-[(2R)-2-(diethylamino)propanoyl]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-[(2R)-2-(diethylamino)propanoyl]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-[(2R)-2-(diethylamino)propanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is CCN(CC)[C@H](C)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-[(2R)-2-(diethylamino)propanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is BLJUQLHKYXEEST-OCZSTARJSA-N. The full InChI is InChI=1S/C45H61N7O6/c1-8-49(9-2)31(3)42(55)51-27-13-17-37(51)40(53)46-34-23-19-32(20-24-34)29-50(36-15-11-10-12-16-36)30-33-21-25-35(26-22-33)47-41(54)38-18-14-28-52(38)43(56)39(45(4,5)6)48-44(57)58-7/h10-12,15-16,19-26,31,37-39H,8-9,13-14,17-18,27-30H2,1-7H3,(H,46,53)(H,47,54)(H,48,57)/t31-,37+,38+,39-/m1/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[[4-[[N-[[4-[[(2S)-1-[(2R)-2-(diethylamino)propanoyl]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-[(2R)-2-(diethylamino)propanoyl]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 796.03 g/mol, XLogP of 6.25, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[[4-[[N-[[4-[[(2S)-1-[(2R)-2-(diethylamino)propanoyl]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 163457100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).