(2S)-1-[2-(5-methoxy-1H-indol-3-yl)acetyl]-N-[4-[2-[4-[[(2S)-1-[2-(5-methoxy-1H-indol-3-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide

C47H45N7O7 — CID 71232115

IUPAC(2S)-1-[2-(5-methoxy-1H-indol-3-yl)acetyl]-N-[4-[2-[4-[[(2S)-1-[2-(5-methoxy-1H-indol-3-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide
SMILESCOc1ccc2[nH]cc(CC(=O)N3CCC[C@H]3C(=O)Nc3ccc(-c4cnc(-c5ccc(NC(=O)[C@@H]6CCCN6C(=O)Cc6c[nH]c7ccc(OC)cc67)cc5)o4)cc3)c2c1
InChIInChI=1S/C47H45N7O7/c1-59-34-15-17-38-36(23-34)30(25-48-38)21-43(55)53-19-3-5-40(53)45(57)51-32-11-7-28(8-12-32)42-27-50-47(61-42)29-9-13-33(14-10-29)52-46(58)41-6-4-20-54(41)44(56)22-31-26-49-39-18-16-35(60-2)24-37(31)39/h7-18,23-27,40-41,48-49H,3-6,19-22H2,1-2H3,(H,51,57)(H,52,58)/t40-,41-/m0/s1
InChIKeyTVJSBBJZOFZSCW-YATWDLPUSA-N
MW819.92 g/mol
LogP7.33
Rot. Bonds12

About (2S)-1-[2-(5-methoxy-1H-indol-3-yl)acetyl]-N-[4-[2-[4-[[(2S)-1-[2-(5-methoxy-1H-indol-3-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide

(2S)-1-[2-(5-methoxy-1H-indol-3-yl)acetyl]-N-[4-[2-[4-[[(2S)-1-[2-(5-methoxy-1H-indol-3-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide (PubChem CID 71232115) has the molecular formula C47H45N7O7 and a molecular weight of 819.92 g/mol. Its IUPAC name is (2S)-1-[2-(5-methoxy-1H-indol-3-yl)acetyl]-N-[4-[2-[4-[[(2S)-1-[2-(5-methoxy-1H-indol-3-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[2-(5-methoxy-1H-indol-3-yl)acetyl]-N-[4-[2-[4-[[(2S)-1-[2-(5-methoxy-1H-indol-3-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide
PubChem CID71232115
Molecular FormulaC47H45N7O7
Molecular Weight819.92 g/mol
Exact Mass819.34
IUPAC Name(2S)-1-[2-(5-methoxy-1H-indol-3-yl)acetyl]-N-[4-[2-[4-[[(2S)-1-[2-(5-methoxy-1H-indol-3-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide
SMILESCOc1ccc2[nH]cc(CC(=O)N3CCC[C@H]3C(=O)Nc3ccc(-c4cnc(-c5ccc(NC(=O)[C@@H]6CCCN6C(=O)Cc6c[nH]c7ccc(OC)cc67)cc5)o4)cc3)c2c1
InChIInChI=1S/C47H45N7O7/c1-59-34-15-17-38-36(23-34)30(25-48-38)21-43(55)53-19-3-5-40(53)45(57)51-32-11-7-28(8-12-32)42-27-50-47(61-42)29-9-13-33(14-10-29)52-46(58)41-6-4-20-54(41)44(56)22-31-26-49-39-18-16-35(60-2)24-37(31)39/h7-18,23-27,40-41,48-49H,3-6,19-22H2,1-2H3,(H,51,57)(H,52,58)/t40-,41-/m0/s1
InChIKeyTVJSBBJZOFZSCW-YATWDLPUSA-N
XLogP7.33
TPSA174.89 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.92
LogP ≤ 57.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2S)-1-[2-(5-methoxy-1H-indol-3-yl)acetyl]-N-[4-[2-[4-[[(2S)-1-[2-(5-methoxy-1H-indol-3-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(5-methoxy-1H-indol-3-yl)acetyl]-N-[4-[2-[4-[[(2S)-1-[2-(5-methoxy-1H-indol-3-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[2-(5-methoxy-1H-indol-3-yl)acetyl]-N-[4-[2-[4-[[(2S)-1-[2-(5-methoxy-1H-indol-3-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide (CID 71232115) is (2S)-1-[2-(5-methoxy-1H-indol-3-yl)acetyl]-N-[4-[2-[4-[[(2S)-1-[2-(5-methoxy-1H-indol-3-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[2-(5-methoxy-1H-indol-3-yl)acetyl]-N-[4-[2-[4-[[(2S)-1-[2-(5-methoxy-1H-indol-3-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[2-(5-methoxy-1H-indol-3-yl)acetyl]-N-[4-[2-[4-[[(2S)-1-[2-(5-methoxy-1H-indol-3-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide is COc1ccc2[nH]cc(CC(=O)N3CCC[C@H]3C(=O)Nc3ccc(-c4cnc(-c5ccc(NC(=O)[C@@H]6CCCN6C(=O)Cc6c[nH]c7ccc(OC)cc67)cc5)o4)cc3)c2c1.
What is the InChIKey of (2S)-1-[2-(5-methoxy-1H-indol-3-yl)acetyl]-N-[4-[2-[4-[[(2S)-1-[2-(5-methoxy-1H-indol-3-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide?
The InChIKey is TVJSBBJZOFZSCW-YATWDLPUSA-N. The full InChI is InChI=1S/C47H45N7O7/c1-59-34-15-17-38-36(23-34)30(25-48-38)21-43(55)53-19-3-5-40(53)45(57)51-32-11-7-28(8-12-32)42-27-50-47(61-42)29-9-13-33(14-10-29)52-46(58)41-6-4-20-54(41)44(56)22-31-26-49-39-18-16-35(60-2)24-37(31)39/h7-18,23-27,40-41,48-49H,3-6,19-22H2,1-2H3,(H,51,57)(H,52,58)/t40-,41-/m0/s1.
What are the key properties of (2S)-1-[2-(5-methoxy-1H-indol-3-yl)acetyl]-N-[4-[2-[4-[[(2S)-1-[2-(5-methoxy-1H-indol-3-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide?
(2S)-1-[2-(5-methoxy-1H-indol-3-yl)acetyl]-N-[4-[2-[4-[[(2S)-1-[2-(5-methoxy-1H-indol-3-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide has a molecular weight of 819.92 g/mol, XLogP of 7.33, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(5-methoxy-1H-indol-3-yl)acetyl]-N-[4-[2-[4-[[(2S)-1-[2-(5-methoxy-1H-indol-3-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 71232115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).