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

C38H45N5O4 — CID 152806053

IUPACmethyl N-[(2S)-3-methyl-1-[(2S)-2-[4-[4-[4-[2-[[(3R)-3-methyl-2-oxopiperidin-1-yl]methyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc(C4=CN=C(CN5CCC[C@@H](C)C5=O)C4)cc3)cc2)C1)C(C)C
InChIInChI=1S/C38H45N5O4/c1-24(2)35(41-38(46)47-4)37(45)43-18-6-8-34(43)33-20-31(22-40-33)29-15-11-27(12-16-29)26-9-13-28(14-10-26)30-19-32(39-21-30)23-42-17-5-7-25(3)36(42)44/h9-16,21-22,24-25,34-35H,5-8,17-20,23H2,1-4H3,(H,41,46)/t25-,34+,35+/m1/s1
InChIKeySPNGKAWYLRTKPB-YHIVJRRQSA-N
MW635.81 g/mol
LogP6.35
Rot. Bonds9

About methyl N-[(2S)-3-methyl-1-[(2S)-2-[4-[4-[4-[2-[[(3R)-3-methyl-2-oxopiperidin-1-yl]methyl]-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-[[(3R)-3-methyl-2-oxopiperidin-1-yl]methyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (PubChem CID 152806053) has the molecular formula C38H45N5O4 and a molecular weight of 635.81 g/mol. Its IUPAC name is methyl N-[(2S)-3-methyl-1-[(2S)-2-[4-[4-[4-[2-[[(3R)-3-methyl-2-oxopiperidin-1-yl]methyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-3-methyl-1-[(2S)-2-[4-[4-[4-[2-[[(3R)-3-methyl-2-oxopiperidin-1-yl]methyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
PubChem CID152806053
Molecular FormulaC38H45N5O4
Molecular Weight635.81 g/mol
Exact Mass635.35
IUPAC Namemethyl N-[(2S)-3-methyl-1-[(2S)-2-[4-[4-[4-[2-[[(3R)-3-methyl-2-oxopiperidin-1-yl]methyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc(C4=CN=C(CN5CCC[C@@H](C)C5=O)C4)cc3)cc2)C1)C(C)C
InChIInChI=1S/C38H45N5O4/c1-24(2)35(41-38(46)47-4)37(45)43-18-6-8-34(43)33-20-31(22-40-33)29-15-11-27(12-16-29)26-9-13-28(14-10-26)30-19-32(39-21-30)23-42-17-5-7-25(3)36(42)44/h9-16,21-22,24-25,34-35H,5-8,17-20,23H2,1-4H3,(H,41,46)/t25-,34+,35+/m1/s1
InChIKeySPNGKAWYLRTKPB-YHIVJRRQSA-N
XLogP6.35
TPSA103.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.81
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl N-[(2S)-3-methyl-1-[(2S)-2-[4-[4-[4-[2-[[(3R)-3-methyl-2-oxopiperidin-1-yl]methyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-3-methyl-1-[(2S)-2-[4-[4-[4-[2-[[(3R)-3-methyl-2-oxopiperidin-1-yl]methyl]-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-[[(3R)-3-methyl-2-oxopiperidin-1-yl]methyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (CID 152806053) is methyl N-[(2S)-3-methyl-1-[(2S)-2-[4-[4-[4-[2-[[(3R)-3-methyl-2-oxopiperidin-1-yl]methyl]-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-[[(3R)-3-methyl-2-oxopiperidin-1-yl]methyl]-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-[[(3R)-3-methyl-2-oxopiperidin-1-yl]methyl]-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(CN5CCC[C@@H](C)C5=O)C4)cc3)cc2)C1)C(C)C.
What is the InChIKey of methyl N-[(2S)-3-methyl-1-[(2S)-2-[4-[4-[4-[2-[[(3R)-3-methyl-2-oxopiperidin-1-yl]methyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?
The InChIKey is SPNGKAWYLRTKPB-YHIVJRRQSA-N. The full InChI is InChI=1S/C38H45N5O4/c1-24(2)35(41-38(46)47-4)37(45)43-18-6-8-34(43)33-20-31(22-40-33)29-15-11-27(12-16-29)26-9-13-28(14-10-26)30-19-32(39-21-30)23-42-17-5-7-25(3)36(42)44/h9-16,21-22,24-25,34-35H,5-8,17-20,23H2,1-4H3,(H,41,46)/t25-,34+,35+/m1/s1.
What are the key properties of methyl N-[(2S)-3-methyl-1-[(2S)-2-[4-[4-[4-[2-[[(3R)-3-methyl-2-oxopiperidin-1-yl]methyl]-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-[[(3R)-3-methyl-2-oxopiperidin-1-yl]methyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate has a molecular weight of 635.81 g/mol, XLogP of 6.35, 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-[(2S)-2-[4-[4-[4-[2-[[(3R)-3-methyl-2-oxopiperidin-1-yl]methyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 152806053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).