6-amino-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]-N-[4-[4-[9-[[(3R,5R)-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1S)-1-phenylpropyl]carbamoyl]pyrrolidin-3-yl]amino]nonanoyl]piperazine-1-carbonyl]phenyl]pyridine-3-carboxamide

C58H77ClF2N10O7 — CID 166507118

IUPAC6-amino-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]-N-[4-[4-[9-[[(3R,5R)-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1S)-1-phenylpropyl]carbamoyl]pyrrolidin-3-yl]amino]nonanoyl]piperazine-1-carbonyl]phenyl]pyridine-3-carboxamide
SMILESCC[C@H](NC(=O)[C@H]1C[C@@H](NCCCCCCCCC(=O)N2CCN(C(=O)c3ccc(NC(=O)c4cnc(N)c(O[C@H](C)c5c(F)ccc(Cl)c5F)c4)cc3)CC2)CN1C(=O)[C@H](NC(=O)[C@@H](C)NC)C(C)(C)C)c1ccccc1
InChIInChI=1S/C58H77ClF2N10O7/c1-8-45(38-18-14-13-15-19-38)67-55(75)46-33-42(35-71(46)57(77)51(58(4,5)6)68-53(73)36(2)63-7)64-27-17-12-10-9-11-16-20-48(72)69-28-30-70(31-29-69)56(76)39-21-23-41(24-22-39)66-54(74)40-32-47(52(62)65-34-40)78-37(3)49-44(60)26-25-43(59)50(49)61/h13-15,18-19,21-26,32,34,36-37,42,45-46,51,63-64H,8-12,16-17,20,27-31,33,35H2,1-7H3,(H2,62,65)(H,66,74)(H,67,75)(H,68,73)/t36-,37-,42-,45+,46-,51+/m1/s1
InChIKeySIXUZNICGVNDON-SNRJHYLSSA-N
MW1099.77 g/mol
LogP7.97
Rot. Bonds24

About 6-amino-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]-N-[4-[4-[9-[[(3R,5R)-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1S)-1-phenylpropyl]carbamoyl]pyrrolidin-3-yl]amino]nonanoyl]piperazine-1-carbonyl]phenyl]pyridine-3-carboxamide

6-amino-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]-N-[4-[4-[9-[[(3R,5R)-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1S)-1-phenylpropyl]carbamoyl]pyrrolidin-3-yl]amino]nonanoyl]piperazine-1-carbonyl]phenyl]pyridine-3-carboxamide (PubChem CID 166507118) has the molecular formula C58H77ClF2N10O7 and a molecular weight of 1099.77 g/mol. Its IUPAC name is 6-amino-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]-N-[4-[4-[9-[[(3R,5R)-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1S)-1-phenylpropyl]carbamoyl]pyrrolidin-3-yl]amino]nonanoyl]piperazine-1-carbonyl]phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-amino-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]-N-[4-[4-[9-[[(3R,5R)-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1S)-1-phenylpropyl]carbamoyl]pyrrolidin-3-yl]amino]nonanoyl]piperazine-1-carbonyl]phenyl]pyridine-3-carboxamide
PubChem CID166507118
Molecular FormulaC58H77ClF2N10O7
Molecular Weight1099.77 g/mol
Exact Mass1098.56
IUPAC Name6-amino-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]-N-[4-[4-[9-[[(3R,5R)-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1S)-1-phenylpropyl]carbamoyl]pyrrolidin-3-yl]amino]nonanoyl]piperazine-1-carbonyl]phenyl]pyridine-3-carboxamide
SMILESCC[C@H](NC(=O)[C@H]1C[C@@H](NCCCCCCCCC(=O)N2CCN(C(=O)c3ccc(NC(=O)c4cnc(N)c(O[C@H](C)c5c(F)ccc(Cl)c5F)c4)cc3)CC2)CN1C(=O)[C@H](NC(=O)[C@@H](C)NC)C(C)(C)C)c1ccccc1
InChIInChI=1S/C58H77ClF2N10O7/c1-8-45(38-18-14-13-15-19-38)67-55(75)46-33-42(35-71(46)57(77)51(58(4,5)6)68-53(73)36(2)63-7)64-27-17-12-10-9-11-16-20-48(72)69-28-30-70(31-29-69)56(76)39-21-23-41(24-22-39)66-54(74)40-32-47(52(62)65-34-40)78-37(3)49-44(60)26-25-43(59)50(49)61/h13-15,18-19,21-26,32,34,36-37,42,45-46,51,63-64H,8-12,16-17,20,27-31,33,35H2,1-7H3,(H2,62,65)(H,66,74)(H,67,75)(H,68,73)/t36-,37-,42-,45+,46-,51+/m1/s1
InChIKeySIXUZNICGVNDON-SNRJHYLSSA-N
XLogP7.97
TPSA220.43 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds24
Heavy Atoms78
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001099.77
LogP ≤ 57.97
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 6-amino-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]-N-[4-[4-[9-[[(3R,5R)-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1S)-1-phenylpropyl]carbamoyl]pyrrolidin-3-yl]amino]nonanoyl]piperazine-1-carbonyl]phenyl]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-amino-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]-N-[4-[4-[9-[[(3R,5R)-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1S)-1-phenylpropyl]carbamoyl]pyrrolidin-3-yl]amino]nonanoyl]piperazine-1-carbonyl]phenyl]pyridine-3-carboxamide?
The IUPAC name of 6-amino-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]-N-[4-[4-[9-[[(3R,5R)-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1S)-1-phenylpropyl]carbamoyl]pyrrolidin-3-yl]amino]nonanoyl]piperazine-1-carbonyl]phenyl]pyridine-3-carboxamide (CID 166507118) is 6-amino-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]-N-[4-[4-[9-[[(3R,5R)-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1S)-1-phenylpropyl]carbamoyl]pyrrolidin-3-yl]amino]nonanoyl]piperazine-1-carbonyl]phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-amino-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]-N-[4-[4-[9-[[(3R,5R)-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1S)-1-phenylpropyl]carbamoyl]pyrrolidin-3-yl]amino]nonanoyl]piperazine-1-carbonyl]phenyl]pyridine-3-carboxamide?
The canonical SMILES for 6-amino-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]-N-[4-[4-[9-[[(3R,5R)-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1S)-1-phenylpropyl]carbamoyl]pyrrolidin-3-yl]amino]nonanoyl]piperazine-1-carbonyl]phenyl]pyridine-3-carboxamide is CC[C@H](NC(=O)[C@H]1C[C@@H](NCCCCCCCCC(=O)N2CCN(C(=O)c3ccc(NC(=O)c4cnc(N)c(O[C@H](C)c5c(F)ccc(Cl)c5F)c4)cc3)CC2)CN1C(=O)[C@H](NC(=O)[C@@H](C)NC)C(C)(C)C)c1ccccc1.
What is the InChIKey of 6-amino-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]-N-[4-[4-[9-[[(3R,5R)-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1S)-1-phenylpropyl]carbamoyl]pyrrolidin-3-yl]amino]nonanoyl]piperazine-1-carbonyl]phenyl]pyridine-3-carboxamide?
The InChIKey is SIXUZNICGVNDON-SNRJHYLSSA-N. The full InChI is InChI=1S/C58H77ClF2N10O7/c1-8-45(38-18-14-13-15-19-38)67-55(75)46-33-42(35-71(46)57(77)51(58(4,5)6)68-53(73)36(2)63-7)64-27-17-12-10-9-11-16-20-48(72)69-28-30-70(31-29-69)56(76)39-21-23-41(24-22-39)66-54(74)40-32-47(52(62)65-34-40)78-37(3)49-44(60)26-25-43(59)50(49)61/h13-15,18-19,21-26,32,34,36-37,42,45-46,51,63-64H,8-12,16-17,20,27-31,33,35H2,1-7H3,(H2,62,65)(H,66,74)(H,67,75)(H,68,73)/t36-,37-,42-,45+,46-,51+/m1/s1.
What are the key properties of 6-amino-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]-N-[4-[4-[9-[[(3R,5R)-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1S)-1-phenylpropyl]carbamoyl]pyrrolidin-3-yl]amino]nonanoyl]piperazine-1-carbonyl]phenyl]pyridine-3-carboxamide?
6-amino-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]-N-[4-[4-[9-[[(3R,5R)-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1S)-1-phenylpropyl]carbamoyl]pyrrolidin-3-yl]amino]nonanoyl]piperazine-1-carbonyl]phenyl]pyridine-3-carboxamide has a molecular weight of 1099.77 g/mol, XLogP of 7.97, 24 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]-N-[4-[4-[9-[[(3R,5R)-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1S)-1-phenylpropyl]carbamoyl]pyrrolidin-3-yl]amino]nonanoyl]piperazine-1-carbonyl]phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 166507118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).