methyl N-[(2S,3R)-1-[(2S)-2-[4-[4-[4-[2-[(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-methoxy-1-oxobutan-2-yl]carbamate

C46H52N6O5 — CID 158787988

IUPACmethyl N-[(2S,3R)-1-[(2S)-2-[4-[4-[4-[2-[(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-methoxy-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc(C4=CN=C(C5C6CCC(C6)[C@@H]5C(=O)NCc5cccc(N)c5)C4)cc3)cc2)C1)[C@@H](C)OC
InChIInChI=1S/C46H52N6O5/c1-27(56-2)43(51-46(55)57-3)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)/t27-,33?,34?,40+,41?,42+,43+/m1/s1
InChIKeyIRXPPDRJGKBXCU-SVHGDJNOSA-N
MW768.96 g/mol
LogP7.04
Rot. Bonds12

About methyl N-[(2S,3R)-1-[(2S)-2-[4-[4-[4-[2-[(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-methoxy-1-oxobutan-2-yl]carbamate

methyl N-[(2S,3R)-1-[(2S)-2-[4-[4-[4-[2-[(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-methoxy-1-oxobutan-2-yl]carbamate (PubChem CID 158787988) has the molecular formula C46H52N6O5 and a molecular weight of 768.96 g/mol. Its IUPAC name is methyl N-[(2S,3R)-1-[(2S)-2-[4-[4-[4-[2-[(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-methoxy-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S,3R)-1-[(2S)-2-[4-[4-[4-[2-[(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-methoxy-1-oxobutan-2-yl]carbamate
PubChem CID158787988
Molecular FormulaC46H52N6O5
Molecular Weight768.96 g/mol
Exact Mass768.40
IUPAC Namemethyl N-[(2S,3R)-1-[(2S)-2-[4-[4-[4-[2-[(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-methoxy-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc(C4=CN=C(C5C6CCC(C6)[C@@H]5C(=O)NCc5cccc(N)c5)C4)cc3)cc2)C1)[C@@H](C)OC
InChIInChI=1S/C46H52N6O5/c1-27(56-2)43(51-46(55)57-3)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)/t27-,33?,34?,40+,41?,42+,43+/m1/s1
InChIKeyIRXPPDRJGKBXCU-SVHGDJNOSA-N
XLogP7.04
TPSA147.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.96
LogP ≤ 57.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze methyl N-[(2S,3R)-1-[(2S)-2-[4-[4-[4-[2-[(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-methoxy-1-oxobutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S,3R)-1-[(2S)-2-[4-[4-[4-[2-[(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-methoxy-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S,3R)-1-[(2S)-2-[4-[4-[4-[2-[(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-methoxy-1-oxobutan-2-yl]carbamate (CID 158787988) is methyl N-[(2S,3R)-1-[(2S)-2-[4-[4-[4-[2-[(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-methoxy-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S,3R)-1-[(2S)-2-[4-[4-[4-[2-[(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-methoxy-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S,3R)-1-[(2S)-2-[4-[4-[4-[2-[(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-methoxy-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc(C4=CN=C(C5C6CCC(C6)[C@@H]5C(=O)NCc5cccc(N)c5)C4)cc3)cc2)C1)[C@@H](C)OC.
What is the InChIKey of methyl N-[(2S,3R)-1-[(2S)-2-[4-[4-[4-[2-[(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-methoxy-1-oxobutan-2-yl]carbamate?
The InChIKey is IRXPPDRJGKBXCU-SVHGDJNOSA-N. The full InChI is InChI=1S/C46H52N6O5/c1-27(56-2)43(51-46(55)57-3)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)/t27-,33?,34?,40+,41?,42+,43+/m1/s1.
What are the key properties of methyl N-[(2S,3R)-1-[(2S)-2-[4-[4-[4-[2-[(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-methoxy-1-oxobutan-2-yl]carbamate?
methyl N-[(2S,3R)-1-[(2S)-2-[4-[4-[4-[2-[(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-methoxy-1-oxobutan-2-yl]carbamate has a molecular weight of 768.96 g/mol, XLogP of 7.04, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S,3R)-1-[(2S)-2-[4-[4-[4-[2-[(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-methoxy-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 158787988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).