(2S)-1-[2-(1-methylindol-3-yl)-2-oxoacetyl]-N-[4-[2-[4-[[(2S)-1-[2-(1-methylindol-3-yl)-2-oxoacetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide

C47H41N7O7 — CID 71232150

IUPAC(2S)-1-[2-(1-methylindol-3-yl)-2-oxoacetyl]-N-[4-[2-[4-[[(2S)-1-[2-(1-methylindol-3-yl)-2-oxoacetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide
SMILESCn1cc(C(=O)C(=O)N2CCC[C@H]2C(=O)Nc2ccc(-c3cnc(-c4ccc(NC(=O)[C@@H]5CCCN5C(=O)C(=O)c5cn(C)c6ccccc56)cc4)o3)cc2)c2ccccc21
InChIInChI=1S/C47H41N7O7/c1-51-26-34(32-9-3-5-11-36(32)51)41(55)46(59)53-23-7-13-38(53)43(57)49-30-19-15-28(16-20-30)40-25-48-45(61-40)29-17-21-31(22-18-29)50-44(58)39-14-8-24-54(39)47(60)42(56)35-27-52(2)37-12-6-4-10-33(35)37/h3-6,9-12,15-22,25-27,38-39H,7-8,13-14,23-24H2,1-2H3,(H,49,57)(H,50,58)/t38-,39-/m0/s1
InChIKeyPSFSRFBZPOXVBV-YDAXCOIMSA-N
MW815.89 g/mol
LogP6.62
Rot. Bonds10

About (2S)-1-[2-(1-methylindol-3-yl)-2-oxoacetyl]-N-[4-[2-[4-[[(2S)-1-[2-(1-methylindol-3-yl)-2-oxoacetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide

(2S)-1-[2-(1-methylindol-3-yl)-2-oxoacetyl]-N-[4-[2-[4-[[(2S)-1-[2-(1-methylindol-3-yl)-2-oxoacetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide (PubChem CID 71232150) has the molecular formula C47H41N7O7 and a molecular weight of 815.89 g/mol. Its IUPAC name is (2S)-1-[2-(1-methylindol-3-yl)-2-oxoacetyl]-N-[4-[2-[4-[[(2S)-1-[2-(1-methylindol-3-yl)-2-oxoacetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[2-(1-methylindol-3-yl)-2-oxoacetyl]-N-[4-[2-[4-[[(2S)-1-[2-(1-methylindol-3-yl)-2-oxoacetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide
PubChem CID71232150
Molecular FormulaC47H41N7O7
Molecular Weight815.89 g/mol
Exact Mass815.31
IUPAC Name(2S)-1-[2-(1-methylindol-3-yl)-2-oxoacetyl]-N-[4-[2-[4-[[(2S)-1-[2-(1-methylindol-3-yl)-2-oxoacetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide
SMILESCn1cc(C(=O)C(=O)N2CCC[C@H]2C(=O)Nc2ccc(-c3cnc(-c4ccc(NC(=O)[C@@H]5CCCN5C(=O)C(=O)c5cn(C)c6ccccc56)cc4)o3)cc2)c2ccccc21
InChIInChI=1S/C47H41N7O7/c1-51-26-34(32-9-3-5-11-36(32)51)41(55)46(59)53-23-7-13-38(53)43(57)49-30-19-15-28(16-20-30)40-25-48-45(61-40)29-17-21-31(22-18-29)50-44(58)39-14-8-24-54(39)47(60)42(56)35-27-52(2)37-12-6-4-10-33(35)37/h3-6,9-12,15-22,25-27,38-39H,7-8,13-14,23-24H2,1-2H3,(H,49,57)(H,50,58)/t38-,39-/m0/s1
InChIKeyPSFSRFBZPOXVBV-YDAXCOIMSA-N
XLogP6.62
TPSA168.85 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.89
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2S)-1-[2-(1-methylindol-3-yl)-2-oxoacetyl]-N-[4-[2-[4-[[(2S)-1-[2-(1-methylindol-3-yl)-2-oxoacetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(1-methylindol-3-yl)-2-oxoacetyl]-N-[4-[2-[4-[[(2S)-1-[2-(1-methylindol-3-yl)-2-oxoacetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[2-(1-methylindol-3-yl)-2-oxoacetyl]-N-[4-[2-[4-[[(2S)-1-[2-(1-methylindol-3-yl)-2-oxoacetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide (CID 71232150) is (2S)-1-[2-(1-methylindol-3-yl)-2-oxoacetyl]-N-[4-[2-[4-[[(2S)-1-[2-(1-methylindol-3-yl)-2-oxoacetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[2-(1-methylindol-3-yl)-2-oxoacetyl]-N-[4-[2-[4-[[(2S)-1-[2-(1-methylindol-3-yl)-2-oxoacetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[2-(1-methylindol-3-yl)-2-oxoacetyl]-N-[4-[2-[4-[[(2S)-1-[2-(1-methylindol-3-yl)-2-oxoacetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide is Cn1cc(C(=O)C(=O)N2CCC[C@H]2C(=O)Nc2ccc(-c3cnc(-c4ccc(NC(=O)[C@@H]5CCCN5C(=O)C(=O)c5cn(C)c6ccccc56)cc4)o3)cc2)c2ccccc21.
What is the InChIKey of (2S)-1-[2-(1-methylindol-3-yl)-2-oxoacetyl]-N-[4-[2-[4-[[(2S)-1-[2-(1-methylindol-3-yl)-2-oxoacetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide?
The InChIKey is PSFSRFBZPOXVBV-YDAXCOIMSA-N. The full InChI is InChI=1S/C47H41N7O7/c1-51-26-34(32-9-3-5-11-36(32)51)41(55)46(59)53-23-7-13-38(53)43(57)49-30-19-15-28(16-20-30)40-25-48-45(61-40)29-17-21-31(22-18-29)50-44(58)39-14-8-24-54(39)47(60)42(56)35-27-52(2)37-12-6-4-10-33(35)37/h3-6,9-12,15-22,25-27,38-39H,7-8,13-14,23-24H2,1-2H3,(H,49,57)(H,50,58)/t38-,39-/m0/s1.
What are the key properties of (2S)-1-[2-(1-methylindol-3-yl)-2-oxoacetyl]-N-[4-[2-[4-[[(2S)-1-[2-(1-methylindol-3-yl)-2-oxoacetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide?
(2S)-1-[2-(1-methylindol-3-yl)-2-oxoacetyl]-N-[4-[2-[4-[[(2S)-1-[2-(1-methylindol-3-yl)-2-oxoacetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide has a molecular weight of 815.89 g/mol, XLogP of 6.62, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(1-methylindol-3-yl)-2-oxoacetyl]-N-[4-[2-[4-[[(2S)-1-[2-(1-methylindol-3-yl)-2-oxoacetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 71232150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).