methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(2S,3S)-3-[(3-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 158479692

IUPACmethyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(2S,3S)-3-[(3-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)NCc5cccc(N)c5)C4)cc3)cc2)C1)C(C)C
InChIInChI=1S/C46H52N6O4/c1-27(2)43(51-46(55)56-3)45(54)52-19-5-8-40(52)38-22-35(25-48-38)31-13-9-29(10-14-31)30-11-15-32(16-12-30)36-23-39(49-26-36)41-33-17-18-34(21-33)42(41)44(53)50-24-28-6-4-7-37(47)20-28/h4,6-7,9-16,20,25-27,33-34,40-43H,5,8,17-19,21-24,47H2,1-3H3,(H,50,53)(H,51,55)/t33?,34?,40-,41+,42-,43-/m0/s1
InChIKeyHHJHPGZXNXOTJX-GFOWQODBSA-N
MW752.96 g/mol
LogP7.66
Rot. Bonds11

About methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(2S,3S)-3-[(3-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-[(3-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 158479692) 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-[(3-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-[(3-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 CID158479692
Molecular FormulaC46H52N6O4
Molecular Weight752.96 g/mol
Exact Mass752.41
IUPAC Namemethyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(2S,3S)-3-[(3-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)NCc5cccc(N)c5)C4)cc3)cc2)C1)C(C)C
InChIInChI=1S/C46H52N6O4/c1-27(2)43(51-46(55)56-3)45(54)52-19-5-8-40(52)38-22-35(25-48-38)31-13-9-29(10-14-31)30-11-15-32(16-12-30)36-23-39(49-26-36)41-33-17-18-34(21-33)42(41)44(53)50-24-28-6-4-7-37(47)20-28/h4,6-7,9-16,20,25-27,33-34,40-43H,5,8,17-19,21-24,47H2,1-3H3,(H,50,53)(H,51,55)/t33?,34?,40-,41+,42-,43-/m0/s1
InChIKeyHHJHPGZXNXOTJX-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': 'aniline', 'substructure': 'N/A'}

Analyze methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(2S,3S)-3-[(3-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-[(3-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-[(3-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 158479692) is methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(2S,3S)-3-[(3-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-[(3-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-[(3-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)NCc5cccc(N)c5)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-[(3-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 HHJHPGZXNXOTJX-GFOWQODBSA-N. The full InChI is InChI=1S/C46H52N6O4/c1-27(2)43(51-46(55)56-3)45(54)52-19-5-8-40(52)38-22-35(25-48-38)31-13-9-29(10-14-31)30-11-15-32(16-12-30)36-23-39(49-26-36)41-33-17-18-34(21-33)42(41)44(53)50-24-28-6-4-7-37(47)20-28/h4,6-7,9-16,20,25-27,33-34,40-43H,5,8,17-19,21-24,47H2,1-3H3,(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-[(3-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-[(3-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-[(3-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 158479692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).