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

C56H73ClF2N10O9 — CID 146476840

IUPAC6-amino-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]-N-[4-[4-[3-[2-[2-[[(3R,5R)-1-[3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1S)-1-phenylpropyl]carbamoyl]pyrrolidin-3-yl]amino]ethoxy]ethoxy]propanoyl]piperazine-1-carbonyl]phenyl]pyridine-3-carboxamide
SMILESCC[C@H](NC(=O)[C@H]1C[C@@H](NCCOCCOCCC(=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(NC(=O)[C@@H](C)NC)C(C)(C)C)c1ccccc1
InChIInChI=1S/C56H73ClF2N10O9/c1-8-43(36-12-10-9-11-13-36)65-53(73)44-31-40(33-69(44)55(75)49(56(4,5)6)66-51(71)34(2)61-7)62-21-27-77-29-28-76-26-20-46(70)67-22-24-68(25-23-67)54(74)37-14-16-39(17-15-37)64-52(72)38-30-45(50(60)63-32-38)78-35(3)47-42(58)19-18-41(57)48(47)59/h9-19,30,32,34-35,40,43-44,49,61-62H,8,20-29,31,33H2,1-7H3,(H2,60,63)(H,64,72)(H,65,73)(H,66,71)/t34-,35-,40-,43+,44-,49?/m1/s1
InChIKeyQGZYMZPSPFDQGS-IRZWNFRHSA-N
MW1103.71 g/mol
LogP5.66
Rot. Bonds24

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

6-amino-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]-N-[4-[4-[3-[2-[2-[[(3R,5R)-1-[3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1S)-1-phenylpropyl]carbamoyl]pyrrolidin-3-yl]amino]ethoxy]ethoxy]propanoyl]piperazine-1-carbonyl]phenyl]pyridine-3-carboxamide (PubChem CID 146476840) has the molecular formula C56H73ClF2N10O9 and a molecular weight of 1103.71 g/mol. Its IUPAC name is 6-amino-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]-N-[4-[4-[3-[2-[2-[[(3R,5R)-1-[3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1S)-1-phenylpropyl]carbamoyl]pyrrolidin-3-yl]amino]ethoxy]ethoxy]propanoyl]piperazine-1-carbonyl]phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-amino-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]-N-[4-[4-[3-[2-[2-[[(3R,5R)-1-[3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1S)-1-phenylpropyl]carbamoyl]pyrrolidin-3-yl]amino]ethoxy]ethoxy]propanoyl]piperazine-1-carbonyl]phenyl]pyridine-3-carboxamide
PubChem CID146476840
Molecular FormulaC56H73ClF2N10O9
Molecular Weight1103.71 g/mol
Exact Mass1102.52
IUPAC Name6-amino-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]-N-[4-[4-[3-[2-[2-[[(3R,5R)-1-[3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1S)-1-phenylpropyl]carbamoyl]pyrrolidin-3-yl]amino]ethoxy]ethoxy]propanoyl]piperazine-1-carbonyl]phenyl]pyridine-3-carboxamide
SMILESCC[C@H](NC(=O)[C@H]1C[C@@H](NCCOCCOCCC(=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(NC(=O)[C@@H](C)NC)C(C)(C)C)c1ccccc1
InChIInChI=1S/C56H73ClF2N10O9/c1-8-43(36-12-10-9-11-13-36)65-53(73)44-31-40(33-69(44)55(75)49(56(4,5)6)66-51(71)34(2)61-7)62-21-27-77-29-28-76-26-20-46(70)67-22-24-68(25-23-67)54(74)37-14-16-39(17-15-37)64-52(72)38-30-45(50(60)63-32-38)78-35(3)47-42(58)19-18-41(57)48(47)59/h9-19,30,32,34-35,40,43-44,49,61-62H,8,20-29,31,33H2,1-7H3,(H2,60,63)(H,64,72)(H,65,73)(H,66,71)/t34-,35-,40-,43+,44-,49?/m1/s1
InChIKeyQGZYMZPSPFDQGS-IRZWNFRHSA-N
XLogP5.66
TPSA238.89 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds24
Heavy Atoms78
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001103.71
LogP ≤ 55.66
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

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-[3-[2-[2-[[(3R,5R)-1-[3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1S)-1-phenylpropyl]carbamoyl]pyrrolidin-3-yl]amino]ethoxy]ethoxy]propanoyl]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-[3-[2-[2-[[(3R,5R)-1-[3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1S)-1-phenylpropyl]carbamoyl]pyrrolidin-3-yl]amino]ethoxy]ethoxy]propanoyl]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-[3-[2-[2-[[(3R,5R)-1-[3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1S)-1-phenylpropyl]carbamoyl]pyrrolidin-3-yl]amino]ethoxy]ethoxy]propanoyl]piperazine-1-carbonyl]phenyl]pyridine-3-carboxamide (CID 146476840) is 6-amino-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]-N-[4-[4-[3-[2-[2-[[(3R,5R)-1-[3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1S)-1-phenylpropyl]carbamoyl]pyrrolidin-3-yl]amino]ethoxy]ethoxy]propanoyl]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-[3-[2-[2-[[(3R,5R)-1-[3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1S)-1-phenylpropyl]carbamoyl]pyrrolidin-3-yl]amino]ethoxy]ethoxy]propanoyl]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-[3-[2-[2-[[(3R,5R)-1-[3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1S)-1-phenylpropyl]carbamoyl]pyrrolidin-3-yl]amino]ethoxy]ethoxy]propanoyl]piperazine-1-carbonyl]phenyl]pyridine-3-carboxamide is CC[C@H](NC(=O)[C@H]1C[C@@H](NCCOCCOCCC(=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(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-[3-[2-[2-[[(3R,5R)-1-[3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1S)-1-phenylpropyl]carbamoyl]pyrrolidin-3-yl]amino]ethoxy]ethoxy]propanoyl]piperazine-1-carbonyl]phenyl]pyridine-3-carboxamide?
The InChIKey is QGZYMZPSPFDQGS-IRZWNFRHSA-N. The full InChI is InChI=1S/C56H73ClF2N10O9/c1-8-43(36-12-10-9-11-13-36)65-53(73)44-31-40(33-69(44)55(75)49(56(4,5)6)66-51(71)34(2)61-7)62-21-27-77-29-28-76-26-20-46(70)67-22-24-68(25-23-67)54(74)37-14-16-39(17-15-37)64-52(72)38-30-45(50(60)63-32-38)78-35(3)47-42(58)19-18-41(57)48(47)59/h9-19,30,32,34-35,40,43-44,49,61-62H,8,20-29,31,33H2,1-7H3,(H2,60,63)(H,64,72)(H,65,73)(H,66,71)/t34-,35-,40-,43+,44-,49?/m1/s1.
What are the key properties of 6-amino-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]-N-[4-[4-[3-[2-[2-[[(3R,5R)-1-[3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1S)-1-phenylpropyl]carbamoyl]pyrrolidin-3-yl]amino]ethoxy]ethoxy]propanoyl]piperazine-1-carbonyl]phenyl]pyridine-3-carboxamide?
6-amino-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]-N-[4-[4-[3-[2-[2-[[(3R,5R)-1-[3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1S)-1-phenylpropyl]carbamoyl]pyrrolidin-3-yl]amino]ethoxy]ethoxy]propanoyl]piperazine-1-carbonyl]phenyl]pyridine-3-carboxamide has a molecular weight of 1103.71 g/mol, XLogP of 5.66, 24 rotatable bonds, 6 hydrogen bond donors, and 13 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-[3-[2-[2-[[(3R,5R)-1-[3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1S)-1-phenylpropyl]carbamoyl]pyrrolidin-3-yl]amino]ethoxy]ethoxy]propanoyl]piperazine-1-carbonyl]phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 146476840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).