(2S)-N-(2,6-dimethylphenyl)-6-[3-fluoro-5-methyl-4-[[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carbonyl]amino]phenyl]-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide

C49H61FN10O6 — CID 144603317

IUPAC(2S)-N-(2,6-dimethylphenyl)-6-[3-fluoro-5-methyl-4-[[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carbonyl]amino]phenyl]-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1c2nc(-c3cc(C)c(NC(=O)[C@@H]4Cc5cccnc5N4C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)C)c(F)c3)ccc2C[C@H]1C(=O)Nc1c(C)cccc1C)C(C)C
InChIInChI=1S/C49H61FN10O6/c1-24(2)38(55-44(61)29(8)51-10)48(65)59-36(22-31-16-13-19-53-42(31)59)47(64)58-41-28(7)20-33(21-34(41)50)35-18-17-32-23-37(46(63)57-40-26(5)14-12-15-27(40)6)60(43(32)54-35)49(66)39(25(3)4)56-45(62)30(9)52-11/h12-21,24-25,29-30,36-39,51-52H,22-23H2,1-11H3,(H,55,61)(H,56,62)(H,57,63)(H,58,64)/t29-,30-,36-,37-,38-,39-/m0/s1
InChIKeyAVKXSFPYYRCALH-OZLWYRDYSA-N
MW905.09 g/mol
LogP4.50
Rot. Bonds15

About (2S)-N-(2,6-dimethylphenyl)-6-[3-fluoro-5-methyl-4-[[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carbonyl]amino]phenyl]-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide

(2S)-N-(2,6-dimethylphenyl)-6-[3-fluoro-5-methyl-4-[[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carbonyl]amino]phenyl]-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide (PubChem CID 144603317) has the molecular formula C49H61FN10O6 and a molecular weight of 905.09 g/mol. Its IUPAC name is (2S)-N-(2,6-dimethylphenyl)-6-[3-fluoro-5-methyl-4-[[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carbonyl]amino]phenyl]-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(2,6-dimethylphenyl)-6-[3-fluoro-5-methyl-4-[[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carbonyl]amino]phenyl]-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide
PubChem CID144603317
Molecular FormulaC49H61FN10O6
Molecular Weight905.09 g/mol
Exact Mass904.48
IUPAC Name(2S)-N-(2,6-dimethylphenyl)-6-[3-fluoro-5-methyl-4-[[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carbonyl]amino]phenyl]-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1c2nc(-c3cc(C)c(NC(=O)[C@@H]4Cc5cccnc5N4C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)C)c(F)c3)ccc2C[C@H]1C(=O)Nc1c(C)cccc1C)C(C)C
InChIInChI=1S/C49H61FN10O6/c1-24(2)38(55-44(61)29(8)51-10)48(65)59-36(22-31-16-13-19-53-42(31)59)47(64)58-41-28(7)20-33(21-34(41)50)35-18-17-32-23-37(46(63)57-40-26(5)14-12-15-27(40)6)60(43(32)54-35)49(66)39(25(3)4)56-45(62)30(9)52-11/h12-21,24-25,29-30,36-39,51-52H,22-23H2,1-11H3,(H,55,61)(H,56,62)(H,57,63)(H,58,64)/t29-,30-,36-,37-,38-,39-/m0/s1
InChIKeyAVKXSFPYYRCALH-OZLWYRDYSA-N
XLogP4.50
TPSA206.86 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500905.09
LogP ≤ 54.50
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze (2S)-N-(2,6-dimethylphenyl)-6-[3-fluoro-5-methyl-4-[[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carbonyl]amino]phenyl]-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2,6-dimethylphenyl)-6-[3-fluoro-5-methyl-4-[[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carbonyl]amino]phenyl]-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide?
The IUPAC name of (2S)-N-(2,6-dimethylphenyl)-6-[3-fluoro-5-methyl-4-[[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carbonyl]amino]phenyl]-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide (CID 144603317) is (2S)-N-(2,6-dimethylphenyl)-6-[3-fluoro-5-methyl-4-[[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carbonyl]amino]phenyl]-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for (2S)-N-(2,6-dimethylphenyl)-6-[3-fluoro-5-methyl-4-[[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carbonyl]amino]phenyl]-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for (2S)-N-(2,6-dimethylphenyl)-6-[3-fluoro-5-methyl-4-[[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carbonyl]amino]phenyl]-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1c2nc(-c3cc(C)c(NC(=O)[C@@H]4Cc5cccnc5N4C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)C)c(F)c3)ccc2C[C@H]1C(=O)Nc1c(C)cccc1C)C(C)C.
What is the InChIKey of (2S)-N-(2,6-dimethylphenyl)-6-[3-fluoro-5-methyl-4-[[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carbonyl]amino]phenyl]-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide?
The InChIKey is AVKXSFPYYRCALH-OZLWYRDYSA-N. The full InChI is InChI=1S/C49H61FN10O6/c1-24(2)38(55-44(61)29(8)51-10)48(65)59-36(22-31-16-13-19-53-42(31)59)47(64)58-41-28(7)20-33(21-34(41)50)35-18-17-32-23-37(46(63)57-40-26(5)14-12-15-27(40)6)60(43(32)54-35)49(66)39(25(3)4)56-45(62)30(9)52-11/h12-21,24-25,29-30,36-39,51-52H,22-23H2,1-11H3,(H,55,61)(H,56,62)(H,57,63)(H,58,64)/t29-,30-,36-,37-,38-,39-/m0/s1.
What are the key properties of (2S)-N-(2,6-dimethylphenyl)-6-[3-fluoro-5-methyl-4-[[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carbonyl]amino]phenyl]-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide?
(2S)-N-(2,6-dimethylphenyl)-6-[3-fluoro-5-methyl-4-[[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carbonyl]amino]phenyl]-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide has a molecular weight of 905.09 g/mol, XLogP of 4.50, 15 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2,6-dimethylphenyl)-6-[3-fluoro-5-methyl-4-[[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carbonyl]amino]phenyl]-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 144603317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).