methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-[4-[4-[2-[(2S,3S)-3-(phenylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-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-[(2S,3R)-3-(phenylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate

C90H98N10O8 — CID 162232120

IUPACmethyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-[4-[4-[2-[(2S,3S)-3-(phenylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-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-[(2S,3R)-3-(phenylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-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([C@H]5C6CCC(C6)[C@@H]5C(=O)Nc5ccccc5)C4)cc3)cc2)C1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc(C4=CN=C([C@H]5C6CCC(C6)[C@H]5C(=O)Nc5ccccc5)C4)cc3)cc2)C1)C(C)C
InChIInChI=1S/2C45H49N5O4/c2*1-27(2)42(49-45(53)54-3)44(52)50-21-7-10-39(50)37-23-34(25-46-37)30-15-11-28(12-16-30)29-13-17-31(18-14-29)35-24-38(47-26-35)40-32-19-20-33(22-32)41(40)43(51)48-36-8-5-4-6-9-36/h2*4-6,8-9,11-18,25-27,32-33,39-42H,7,10,19-24H2,1-3H3,(H,48,51)(H,49,53)/t32?,33?,39-,40+,41+,42-;32?,33?,39-,40+,41-,42-/m00/s1
InChIKeyZVOKXENVNGGVJP-LCNWTAQASA-N
MW1447.84 g/mol
LogP16.79
Rot. Bonds20

About methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-[4-[4-[2-[(2S,3S)-3-(phenylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-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-[(2S,3R)-3-(phenylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-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-[(2S,3S)-3-(phenylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-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-[(2S,3R)-3-(phenylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate (PubChem CID 162232120) has the molecular formula C90H98N10O8 and a molecular weight of 1447.84 g/mol. Its IUPAC name is methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-[4-[4-[2-[(2S,3S)-3-(phenylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-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-[(2S,3R)-3-(phenylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-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-[(2S,3S)-3-(phenylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-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-[(2S,3R)-3-(phenylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
PubChem CID162232120
Molecular FormulaC90H98N10O8
Molecular Weight1447.84 g/mol
Exact Mass1446.76
IUPAC Namemethyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-[4-[4-[2-[(2S,3S)-3-(phenylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-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-[(2S,3R)-3-(phenylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-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([C@H]5C6CCC(C6)[C@@H]5C(=O)Nc5ccccc5)C4)cc3)cc2)C1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc(C4=CN=C([C@H]5C6CCC(C6)[C@H]5C(=O)Nc5ccccc5)C4)cc3)cc2)C1)C(C)C
InChIInChI=1S/2C45H49N5O4/c2*1-27(2)42(49-45(53)54-3)44(52)50-21-7-10-39(50)37-23-34(25-46-37)30-15-11-28(12-16-30)29-13-17-31(18-14-29)35-24-38(47-26-35)40-32-19-20-33(22-32)41(40)43(51)48-36-8-5-4-6-9-36/h2*4-6,8-9,11-18,25-27,32-33,39-42H,7,10,19-24H2,1-3H3,(H,48,51)(H,49,53)/t32?,33?,39-,40+,41+,42-;32?,33?,39-,40+,41-,42-/m00/s1
InChIKeyZVOKXENVNGGVJP-LCNWTAQASA-N
XLogP16.79
TPSA224.92 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001447.84
LogP ≤ 516.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-[4-[4-[2-[(2S,3S)-3-(phenylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-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-[(2S,3R)-3-(phenylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-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-[(2S,3S)-3-(phenylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-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-[(2S,3R)-3-(phenylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-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-[(2S,3S)-3-(phenylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-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-[(2S,3R)-3-(phenylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate (CID 162232120) is methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-[4-[4-[2-[(2S,3S)-3-(phenylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-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-[(2S,3R)-3-(phenylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-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-[(2S,3S)-3-(phenylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-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-[(2S,3R)-3-(phenylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-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-[(2S,3S)-3-(phenylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-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-[(2S,3R)-3-(phenylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-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([C@H]5C6CCC(C6)[C@@H]5C(=O)Nc5ccccc5)C4)cc3)cc2)C1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc(C4=CN=C([C@H]5C6CCC(C6)[C@H]5C(=O)Nc5ccccc5)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-[(2S,3S)-3-(phenylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-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-[(2S,3R)-3-(phenylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?
The InChIKey is ZVOKXENVNGGVJP-LCNWTAQASA-N. The full InChI is InChI=1S/2C45H49N5O4/c2*1-27(2)42(49-45(53)54-3)44(52)50-21-7-10-39(50)37-23-34(25-46-37)30-15-11-28(12-16-30)29-13-17-31(18-14-29)35-24-38(47-26-35)40-32-19-20-33(22-32)41(40)43(51)48-36-8-5-4-6-9-36/h2*4-6,8-9,11-18,25-27,32-33,39-42H,7,10,19-24H2,1-3H3,(H,48,51)(H,49,53)/t32?,33?,39-,40+,41+,42-;32?,33?,39-,40+,41-,42-/m00/s1.
What are the key properties of methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-[4-[4-[2-[(2S,3S)-3-(phenylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-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-[(2S,3R)-3-(phenylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-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-[(2S,3S)-3-(phenylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-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-[(2S,3R)-3-(phenylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate has a molecular weight of 1447.84 g/mol, XLogP of 16.79, 20 rotatable bonds, 4 hydrogen bond donors, and 12 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-[(2S,3S)-3-(phenylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-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-[(2S,3R)-3-(phenylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate is sourced from PubChem (CID 162232120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).