methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(2S,3S)-3-[(4-aminophenyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C46H52N6O4 — CID 159268543

IUPACmethyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(2S,3S)-3-[(4-aminophenyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-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([C@H]5C6CCC(C6)[C@@H]5C(=O)NCc5ccc(N)cc5)C4)cc3)cc2)C1)C(C)C
InChIInChI=1S/C46H52N6O4/c1-27(2)43(51-46(55)56-3)45(54)52-20-4-5-40(52)38-22-35(25-48-38)31-12-8-29(9-13-31)30-10-14-32(15-11-30)36-23-39(49-26-36)41-33-16-17-34(21-33)42(41)44(53)50-24-28-6-18-37(47)19-7-28/h6-15,18-19,25-27,33-34,40-43H,4-5,16-17,20-24,47H2,1-3H3,(H,50,53)(H,51,55)/t33?,34?,40-,41+,42-,43-/m0/s1
InChIKeyKXKHMVFHZVAETH-GFOWQODBSA-N
MW752.96 g/mol
LogP7.66
Rot. Bonds11

About methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(2S,3S)-3-[(4-aminophenyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-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-[(2S,3S)-3-[(4-aminophenyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 159268543) has the molecular formula C46H52N6O4 and a molecular weight of 752.96 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(2S,3S)-3-[(4-aminophenyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-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-[(2S,3S)-3-[(4-aminophenyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID159268543
Molecular FormulaC46H52N6O4
Molecular Weight752.96 g/mol
Exact Mass752.41
IUPAC Namemethyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(2S,3S)-3-[(4-aminophenyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-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([C@H]5C6CCC(C6)[C@@H]5C(=O)NCc5ccc(N)cc5)C4)cc3)cc2)C1)C(C)C
InChIInChI=1S/C46H52N6O4/c1-27(2)43(51-46(55)56-3)45(54)52-20-4-5-40(52)38-22-35(25-48-38)31-12-8-29(9-13-31)30-10-14-32(15-11-30)36-23-39(49-26-36)41-33-16-17-34(21-33)42(41)44(53)50-24-28-6-18-37(47)19-7-28/h6-15,18-19,25-27,33-34,40-43H,4-5,16-17,20-24,47H2,1-3H3,(H,50,53)(H,51,55)/t33?,34?,40-,41+,42-,43-/m0/s1
InChIKeyKXKHMVFHZVAETH-GFOWQODBSA-N
XLogP7.66
TPSA138.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.96
LogP ≤ 57.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(2S,3S)-3-[(4-aminophenyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(2S,3S)-3-[(4-aminophenyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-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-[(2S,3S)-3-[(4-aminophenyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 159268543) is methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(2S,3S)-3-[(4-aminophenyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-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-[(2S,3S)-3-[(4-aminophenyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-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-[(2S,3S)-3-[(4-aminophenyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-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([C@H]5C6CCC(C6)[C@@H]5C(=O)NCc5ccc(N)cc5)C4)cc3)cc2)C1)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(2S,3S)-3-[(4-aminophenyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is KXKHMVFHZVAETH-GFOWQODBSA-N. The full InChI is InChI=1S/C46H52N6O4/c1-27(2)43(51-46(55)56-3)45(54)52-20-4-5-40(52)38-22-35(25-48-38)31-12-8-29(9-13-31)30-10-14-32(15-11-30)36-23-39(49-26-36)41-33-16-17-34(21-33)42(41)44(53)50-24-28-6-18-37(47)19-7-28/h6-15,18-19,25-27,33-34,40-43H,4-5,16-17,20-24,47H2,1-3H3,(H,50,53)(H,51,55)/t33?,34?,40-,41+,42-,43-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(2S,3S)-3-[(4-aminophenyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-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-[(2S,3S)-3-[(4-aminophenyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-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 752.96 g/mol, XLogP of 7.66, 11 rotatable bonds, 3 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-[(2S,3S)-3-[(4-aminophenyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-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 159268543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).