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

C37H44N6O4 — CID 148642299

IUPACmethyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[[(3R)-3-amino-2-oxopiperidin-1-yl]methyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-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](N)C5=O)C4)cc3)cc2)C1)C(C)C
InChIInChI=1S/C37H44N6O4/c1-23(2)34(41-37(46)47-3)36(45)43-17-5-7-33(43)32-19-29(21-40-32)27-14-10-25(11-15-27)24-8-12-26(13-9-24)28-18-30(39-20-28)22-42-16-4-6-31(38)35(42)44/h8-15,20-21,23,31,33-34H,4-7,16-19,22,38H2,1-3H3,(H,41,46)/t31-,33+,34+/m1/s1
InChIKeyNKGVDSOZMZBFJL-BJJUCXOISA-N
MW636.80 g/mol
LogP5.05
Rot. Bonds9

About methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[[(3R)-3-amino-2-oxopiperidin-1-yl]methyl]-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-[[(3R)-3-amino-2-oxopiperidin-1-yl]methyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 148642299) has the molecular formula C37H44N6O4 and a molecular weight of 636.80 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[[(3R)-3-amino-2-oxopiperidin-1-yl]methyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[[(3R)-3-amino-2-oxopiperidin-1-yl]methyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID148642299
Molecular FormulaC37H44N6O4
Molecular Weight636.80 g/mol
Exact Mass636.34
IUPAC Namemethyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[[(3R)-3-amino-2-oxopiperidin-1-yl]methyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-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](N)C5=O)C4)cc3)cc2)C1)C(C)C
InChIInChI=1S/C37H44N6O4/c1-23(2)34(41-37(46)47-3)36(45)43-17-5-7-33(43)32-19-29(21-40-32)27-14-10-25(11-15-27)24-8-12-26(13-9-24)28-18-30(39-20-28)22-42-16-4-6-31(38)35(42)44/h8-15,20-21,23,31,33-34H,4-7,16-19,22,38H2,1-3H3,(H,41,46)/t31-,33+,34+/m1/s1
InChIKeyNKGVDSOZMZBFJL-BJJUCXOISA-N
XLogP5.05
TPSA129.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.80
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[[(3R)-3-amino-2-oxopiperidin-1-yl]methyl]-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-[[(3R)-3-amino-2-oxopiperidin-1-yl]methyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 148642299) is methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[[(3R)-3-amino-2-oxopiperidin-1-yl]methyl]-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-[[(3R)-3-amino-2-oxopiperidin-1-yl]methyl]-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-[[(3R)-3-amino-2-oxopiperidin-1-yl]methyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-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](N)C5=O)C4)cc3)cc2)C1)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[[(3R)-3-amino-2-oxopiperidin-1-yl]methyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is NKGVDSOZMZBFJL-BJJUCXOISA-N. The full InChI is InChI=1S/C37H44N6O4/c1-23(2)34(41-37(46)47-3)36(45)43-17-5-7-33(43)32-19-29(21-40-32)27-14-10-25(11-15-27)24-8-12-26(13-9-24)28-18-30(39-20-28)22-42-16-4-6-31(38)35(42)44/h8-15,20-21,23,31,33-34H,4-7,16-19,22,38H2,1-3H3,(H,41,46)/t31-,33+,34+/m1/s1.
What are the key properties of methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[[(3R)-3-amino-2-oxopiperidin-1-yl]methyl]-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-[[(3R)-3-amino-2-oxopiperidin-1-yl]methyl]-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 636.80 g/mol, XLogP of 5.05, 9 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-[[(3R)-3-amino-2-oxopiperidin-1-yl]methyl]-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 148642299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).