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

C43H53N5O4 — CID 146738030

IUPACmethyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-[4-[4-[2-[(2R)-2-(piperidine-1-carbonyl)cyclohexyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc(C4=CN=C(C5CCCC[C@H]5C(=O)N5CCCCC5)C4)cc3)cc2)C1)C(C)C
InChIInChI=1S/C43H53N5O4/c1-28(2)40(46-43(51)52-3)42(50)48-23-9-12-39(48)38-25-34(27-45-38)32-19-15-30(16-20-32)29-13-17-31(18-14-29)33-24-37(44-26-33)35-10-5-6-11-36(35)41(49)47-21-7-4-8-22-47/h13-20,26-28,35-36,39-40H,4-12,21-25H2,1-3H3,(H,46,51)/t35?,36-,39+,40+/m1/s1
InChIKeyRJUQVSKUFMWDEQ-NPSQMZNQSA-N
MW703.93 g/mol
LogP7.92
Rot. Bonds9

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

methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-[4-[4-[2-[(2R)-2-(piperidine-1-carbonyl)cyclohexyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate (PubChem CID 146738030) has the molecular formula C43H53N5O4 and a molecular weight of 703.93 g/mol. Its IUPAC name is methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-[4-[4-[2-[(2R)-2-(piperidine-1-carbonyl)cyclohexyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-[4-[4-[2-[(2R)-2-(piperidine-1-carbonyl)cyclohexyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
PubChem CID146738030
Molecular FormulaC43H53N5O4
Molecular Weight703.93 g/mol
Exact Mass703.41
IUPAC Namemethyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-[4-[4-[2-[(2R)-2-(piperidine-1-carbonyl)cyclohexyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc(C4=CN=C(C5CCCC[C@H]5C(=O)N5CCCCC5)C4)cc3)cc2)C1)C(C)C
InChIInChI=1S/C43H53N5O4/c1-28(2)40(46-43(51)52-3)42(50)48-23-9-12-39(48)38-25-34(27-45-38)32-19-15-30(16-20-32)29-13-17-31(18-14-29)33-24-37(44-26-33)35-10-5-6-11-36(35)41(49)47-21-7-4-8-22-47/h13-20,26-28,35-36,39-40H,4-12,21-25H2,1-3H3,(H,46,51)/t35?,36-,39+,40+/m1/s1
InChIKeyRJUQVSKUFMWDEQ-NPSQMZNQSA-N
XLogP7.92
TPSA103.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.93
LogP ≤ 57.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-[4-[4-[2-[(2R)-2-(piperidine-1-carbonyl)cyclohexyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-[4-[4-[2-[(2R)-2-(piperidine-1-carbonyl)cyclohexyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-[4-[4-[2-[(2R)-2-(piperidine-1-carbonyl)cyclohexyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate (CID 146738030) is methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-[4-[4-[2-[(2R)-2-(piperidine-1-carbonyl)cyclohexyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-[4-[4-[2-[(2R)-2-(piperidine-1-carbonyl)cyclohexyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-[4-[4-[2-[(2R)-2-(piperidine-1-carbonyl)cyclohexyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-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)N5CCCCC5)C4)cc3)cc2)C1)C(C)C.
What is the InChIKey of methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-[4-[4-[2-[(2R)-2-(piperidine-1-carbonyl)cyclohexyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?
The InChIKey is RJUQVSKUFMWDEQ-NPSQMZNQSA-N. The full InChI is InChI=1S/C43H53N5O4/c1-28(2)40(46-43(51)52-3)42(50)48-23-9-12-39(48)38-25-34(27-45-38)32-19-15-30(16-20-32)29-13-17-31(18-14-29)33-24-37(44-26-33)35-10-5-6-11-36(35)41(49)47-21-7-4-8-22-47/h13-20,26-28,35-36,39-40H,4-12,21-25H2,1-3H3,(H,46,51)/t35?,36-,39+,40+/m1/s1.
What are the key properties of methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-[4-[4-[2-[(2R)-2-(piperidine-1-carbonyl)cyclohexyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?
methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-[4-[4-[2-[(2R)-2-(piperidine-1-carbonyl)cyclohexyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate has a molecular weight of 703.93 g/mol, XLogP of 7.92, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-[4-[4-[2-[(2R)-2-(piperidine-1-carbonyl)cyclohexyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate is sourced from PubChem (CID 146738030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).