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

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

methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(2R)-2-(3-methoxypropylcarbamoyl)cyclohexyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 159681173) has the molecular formula C42H53N5O5 and a molecular weight of 707.92 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(2R)-2-(3-methoxypropylcarbamoyl)cyclohexyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Name	methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(2R)-2-(3-methoxypropylcarbamoyl)cyclohexyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID	159681173
Molecular Formula	C42H53N5O5
Molecular Weight	707.92 g/mol
Exact Mass	707.40
IUPAC Name	methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(2R)-2-(3-methoxypropylcarbamoyl)cyclohexyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILES	COCCCNC(=O)[C@@H]1CCCCC1C1=NC=C(c2ccc(-c3ccc(C4=CN=C([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)C4)cc3)cc2)C1
InChI	InChI=1S/C42H53N5O5/c1-27(2)39(46-42(50)52-4)41(49)47-21-7-11-38(47)37-24-33(26-45-37)31-18-14-29(15-19-31)28-12-16-30(17-13-28)32-23-36(44-25-32)34-9-5-6-10-35(34)40(48)43-20-8-22-51-3/h12-19,25-27,34-35,38-39H,5-11,20-24H2,1-4H3,(H,43,48)(H,46,50)/t34?,35-,38+,39+/m1/s1
InChIKey	MVFKINGYUHFDRA-COYBDFBNSA-N
XLogP	7.06
TPSA	121.69 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	13
Heavy Atoms	52
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.92
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

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

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(2R)-2-(3-methoxypropylcarbamoyl)cyclohexyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 159681173) is methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(2R)-2-(3-methoxypropylcarbamoyl)cyclohexyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

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

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(2R)-2-(3-methoxypropylcarbamoyl)cyclohexyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COCCCNC(=O)[C@@H]1CCCCC1C1=NC=C(c2ccc(-c3ccc(C4=CN=C([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)C4)cc3)cc2)C1.

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

The InChIKey is MVFKINGYUHFDRA-COYBDFBNSA-N. The full InChI is InChI=1S/C42H53N5O5/c1-27(2)39(46-42(50)52-4)41(49)47-21-7-11-38(47)37-24-33(26-45-37)31-18-14-29(15-19-31)28-12-16-30(17-13-28)32-23-36(44-25-32)34-9-5-6-10-35(34)40(48)43-20-8-22-51-3/h12-19,25-27,34-35,38-39H,5-11,20-24H2,1-4H3,(H,43,48)(H,46,50)/t34?,35-,38+,39+/m1/s1.

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

methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(2R)-2-(3-methoxypropylcarbamoyl)cyclohexyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 707.92 g/mol, XLogP of 7.06, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(2R)-2-(3-methoxypropylcarbamoyl)cyclohexyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 159681173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).