methyl N-[(2S)-3-methyl-1-[(2S)-2-[4-[4-[4-[2-[(2R)-2-(morpholine-4-carbonyl)cyclohexyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

C42H51N5O5 — CID 159673588

About methyl N-[(2S)-3-methyl-1-[(2S)-2-[4-[4-[4-[2-[(2R)-2-(morpholine-4-carbonyl)cyclohexyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-3-methyl-1-[(2S)-2-[4-[4-[4-[2-[(2R)-2-(morpholine-4-carbonyl)cyclohexyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (PubChem CID 159673588) has the molecular formula C42H51N5O5 and a molecular weight of 705.90 g/mol. Its IUPAC name is methyl N-[(2S)-3-methyl-1-[(2S)-2-[4-[4-[4-[2-[(2R)-2-(morpholine-4-carbonyl)cyclohexyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-3-methyl-1-[(2S)-2-[4-[4-[4-[2-[(2R)-2-(morpholine-4-carbonyl)cyclohexyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
• PubChem CID: 159673588
• Molecular Formula: C42H51N5O5
• Molecular Weight: 705.90 g/mol
• Exact Mass: 705.39
• IUPAC Name: methyl N-[(2S)-3-methyl-1-[(2S)-2-[4-[4-[4-[2-[(2R)-2-(morpholine-4-carbonyl)cyclohexyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc(C4=CN=C(C5CCCC[C@H]5C(=O)N5CCOCC5)C4)cc3)cc2)C1)C(C)C
• InChI: InChI=1S/C42H51N5O5/c1-27(2)39(45-42(50)51-3)41(49)47-18-6-9-38(47)37-24-33(26-44-37)31-16-12-29(13-17-31)28-10-14-30(15-11-28)32-23-36(43-25-32)34-7-4-5-8-35(34)40(48)46-19-21-52-22-20-46/h10-17,25-27,34-35,38-39H,4-9,18-24H2,1-3H3,(H,45,50)/t34?,35-,38+,39+/m1/s1
• InChIKey: MUHQQCCYISTOJU-COYBDFBNSA-N
• XLogP: 6.76
• TPSA: 112.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.90
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-3-methyl-1-[(2S)-2-[4-[4-[4-[2-[(2R)-2-(morpholine-4-carbonyl)cyclohexyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-3-methyl-1-[(2S)-2-[4-[4-[4-[2-[(2R)-2-(morpholine-4-carbonyl)cyclohexyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (CID 159673588) is methyl N-[(2S)-3-methyl-1-[(2S)-2-[4-[4-[4-[2-[(2R)-2-(morpholine-4-carbonyl)cyclohexyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-3-methyl-1-[(2S)-2-[4-[4-[4-[2-[(2R)-2-(morpholine-4-carbonyl)cyclohexyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-3-methyl-1-[(2S)-2-[4-[4-[4-[2-[(2R)-2-(morpholine-4-carbonyl)cyclohexyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc(C4=CN=C(C5CCCC[C@H]5C(=O)N5CCOCC5)C4)cc3)cc2)C1)C(C)C.

What is the InChIKey of methyl N-[(2S)-3-methyl-1-[(2S)-2-[4-[4-[4-[2-[(2R)-2-(morpholine-4-carbonyl)cyclohexyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The InChIKey is MUHQQCCYISTOJU-COYBDFBNSA-N. The full InChI is InChI=1S/C42H51N5O5/c1-27(2)39(45-42(50)51-3)41(49)47-18-6-9-38(47)37-24-33(26-44-37)31-16-12-29(13-17-31)28-10-14-30(15-11-28)32-23-36(43-25-32)34-7-4-5-8-35(34)40(48)46-19-21-52-22-20-46/h10-17,25-27,34-35,38-39H,4-9,18-24H2,1-3H3,(H,45,50)/t34?,35-,38+,39+/m1/s1.

What are the key properties of methyl N-[(2S)-3-methyl-1-[(2S)-2-[4-[4-[4-[2-[(2R)-2-(morpholine-4-carbonyl)cyclohexyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-3-methyl-1-[(2S)-2-[4-[4-[4-[2-[(2R)-2-(morpholine-4-carbonyl)cyclohexyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate has a molecular weight of 705.90 g/mol, XLogP of 6.76, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-3-methyl-1-[(2S)-2-[4-[4-[4-[2-[(2R)-2-(morpholine-4-carbonyl)cyclohexyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 159673588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).