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

C47H45N7O7 — CID 67375139

IUPAC(2S)-1-[2-hydroxy-3-(1H-indol-3-yl)propanoyl]-N-[4-[2-[4-[[(2S)-1-[2-hydroxy-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc(-c2cnc(-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)C(O)Cc4c[nH]c5ccccc45)cc3)o2)cc1)[C@@H]1CCCN1C(=O)C(O)Cc1c[nH]c2ccccc12
InChIInChI=1S/C47H45N7O7/c55-40(23-30-25-48-36-9-3-1-7-34(30)36)46(59)53-21-5-11-38(53)43(57)51-32-17-13-28(14-18-32)42-27-50-45(61-42)29-15-19-33(20-16-29)52-44(58)39-12-6-22-54(39)47(60)41(56)24-31-26-49-37-10-4-2-8-35(31)37/h1-4,7-10,13-20,25-27,38-41,48-49,55-56H,5-6,11-12,21-24H2,(H,51,57)(H,52,58)/t38-,39-,40?,41?/m0/s1
InChIKeyAMRJWXATQAMEAY-JHIBKCPMSA-N
MW819.92 g/mol
LogP6.04
Rot. Bonds12

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

(2S)-1-[2-hydroxy-3-(1H-indol-3-yl)propanoyl]-N-[4-[2-[4-[[(2S)-1-[2-hydroxy-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide (PubChem CID 67375139) has the molecular formula C47H45N7O7 and a molecular weight of 819.92 g/mol. Its IUPAC name is (2S)-1-[2-hydroxy-3-(1H-indol-3-yl)propanoyl]-N-[4-[2-[4-[[(2S)-1-[2-hydroxy-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[2-hydroxy-3-(1H-indol-3-yl)propanoyl]-N-[4-[2-[4-[[(2S)-1-[2-hydroxy-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide
PubChem CID67375139
Molecular FormulaC47H45N7O7
Molecular Weight819.92 g/mol
Exact Mass819.34
IUPAC Name(2S)-1-[2-hydroxy-3-(1H-indol-3-yl)propanoyl]-N-[4-[2-[4-[[(2S)-1-[2-hydroxy-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc(-c2cnc(-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)C(O)Cc4c[nH]c5ccccc45)cc3)o2)cc1)[C@@H]1CCCN1C(=O)C(O)Cc1c[nH]c2ccccc12
InChIInChI=1S/C47H45N7O7/c55-40(23-30-25-48-36-9-3-1-7-34(30)36)46(59)53-21-5-11-38(53)43(57)51-32-17-13-28(14-18-32)42-27-50-45(61-42)29-15-19-33(20-16-29)52-44(58)39-12-6-22-54(39)47(60)41(56)24-31-26-49-37-10-4-2-8-35(31)37/h1-4,7-10,13-20,25-27,38-41,48-49,55-56H,5-6,11-12,21-24H2,(H,51,57)(H,52,58)/t38-,39-,40?,41?/m0/s1
InChIKeyAMRJWXATQAMEAY-JHIBKCPMSA-N
XLogP6.04
TPSA196.89 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500819.92
LogP ≤ 56.04
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze (2S)-1-[2-hydroxy-3-(1H-indol-3-yl)propanoyl]-N-[4-[2-[4-[[(2S)-1-[2-hydroxy-3-(1H-indol-3-yl)propanoyl]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-hydroxy-3-(1H-indol-3-yl)propanoyl]-N-[4-[2-[4-[[(2S)-1-[2-hydroxy-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[2-hydroxy-3-(1H-indol-3-yl)propanoyl]-N-[4-[2-[4-[[(2S)-1-[2-hydroxy-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide (CID 67375139) is (2S)-1-[2-hydroxy-3-(1H-indol-3-yl)propanoyl]-N-[4-[2-[4-[[(2S)-1-[2-hydroxy-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[2-hydroxy-3-(1H-indol-3-yl)propanoyl]-N-[4-[2-[4-[[(2S)-1-[2-hydroxy-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[2-hydroxy-3-(1H-indol-3-yl)propanoyl]-N-[4-[2-[4-[[(2S)-1-[2-hydroxy-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide is O=C(Nc1ccc(-c2cnc(-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)C(O)Cc4c[nH]c5ccccc45)cc3)o2)cc1)[C@@H]1CCCN1C(=O)C(O)Cc1c[nH]c2ccccc12.
What is the InChIKey of (2S)-1-[2-hydroxy-3-(1H-indol-3-yl)propanoyl]-N-[4-[2-[4-[[(2S)-1-[2-hydroxy-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide?
The InChIKey is AMRJWXATQAMEAY-JHIBKCPMSA-N. The full InChI is InChI=1S/C47H45N7O7/c55-40(23-30-25-48-36-9-3-1-7-34(30)36)46(59)53-21-5-11-38(53)43(57)51-32-17-13-28(14-18-32)42-27-50-45(61-42)29-15-19-33(20-16-29)52-44(58)39-12-6-22-54(39)47(60)41(56)24-31-26-49-37-10-4-2-8-35(31)37/h1-4,7-10,13-20,25-27,38-41,48-49,55-56H,5-6,11-12,21-24H2,(H,51,57)(H,52,58)/t38-,39-,40?,41?/m0/s1.
What are the key properties of (2S)-1-[2-hydroxy-3-(1H-indol-3-yl)propanoyl]-N-[4-[2-[4-[[(2S)-1-[2-hydroxy-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide?
(2S)-1-[2-hydroxy-3-(1H-indol-3-yl)propanoyl]-N-[4-[2-[4-[[(2S)-1-[2-hydroxy-3-(1H-indol-3-yl)propanoyl]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 6.04, 12 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-hydroxy-3-(1H-indol-3-yl)propanoyl]-N-[4-[2-[4-[[(2S)-1-[2-hydroxy-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 67375139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).