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

C61H83ClF2N10O11 — CID 146476843

IUPAC6-amino-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]-N-[4-[4-[3-[2-[2-[2-[2-[[(3R,5R)-1-[3,3-dimethyl-2-[[[(2R)-2-(methylamino)propanoyl]amino]methyl]butanoyl]-5-[[(1S)-1-phenylpropyl]carbamoyl]pyrrolidin-3-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazine-1-carbonyl]phenyl]pyridine-3-carboxamide
SMILESCC[C@H](NC(=O)[C@H]1C[C@@H](NCCOCCOCCOCCOCCC(=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(CNC(=O)[C@@H](C)NC)C(C)(C)C)c1ccccc1
InChIInChI=1S/C61H83ClF2N10O11/c1-8-49(41-12-10-9-11-13-41)71-58(78)50-35-45(38-74(50)60(80)46(61(4,5)6)37-69-56(76)39(2)66-7)67-21-27-82-29-31-84-33-32-83-30-28-81-26-20-52(75)72-22-24-73(25-23-72)59(79)42-14-16-44(17-15-42)70-57(77)43-34-51(55(65)68-36-43)85-40(3)53-48(63)19-18-47(62)54(53)64/h9-19,34,36,39-40,45-46,49-50,66-67H,8,20-33,35,37-38H2,1-7H3,(H2,65,68)(H,69,76)(H,70,77)(H,71,78)/t39-,40-,45-,46?,49+,50-/m1/s1
InChIKeyUDJKYJIZCOCTLO-PPYYHDEHSA-N
MW1205.84 g/mol
LogP5.94
Rot. Bonds31

About 6-amino-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]-N-[4-[4-[3-[2-[2-[2-[2-[[(3R,5R)-1-[3,3-dimethyl-2-[[[(2R)-2-(methylamino)propanoyl]amino]methyl]butanoyl]-5-[[(1S)-1-phenylpropyl]carbamoyl]pyrrolidin-3-yl]amino]ethoxy]ethoxy]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-[2-[2-[[(3R,5R)-1-[3,3-dimethyl-2-[[[(2R)-2-(methylamino)propanoyl]amino]methyl]butanoyl]-5-[[(1S)-1-phenylpropyl]carbamoyl]pyrrolidin-3-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazine-1-carbonyl]phenyl]pyridine-3-carboxamide (PubChem CID 146476843) has the molecular formula C61H83ClF2N10O11 and a molecular weight of 1205.84 g/mol. Its IUPAC name is 6-amino-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]-N-[4-[4-[3-[2-[2-[2-[2-[[(3R,5R)-1-[3,3-dimethyl-2-[[[(2R)-2-(methylamino)propanoyl]amino]methyl]butanoyl]-5-[[(1S)-1-phenylpropyl]carbamoyl]pyrrolidin-3-yl]amino]ethoxy]ethoxy]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-[2-[2-[[(3R,5R)-1-[3,3-dimethyl-2-[[[(2R)-2-(methylamino)propanoyl]amino]methyl]butanoyl]-5-[[(1S)-1-phenylpropyl]carbamoyl]pyrrolidin-3-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazine-1-carbonyl]phenyl]pyridine-3-carboxamide
PubChem CID146476843
Molecular FormulaC61H83ClF2N10O11
Molecular Weight1205.84 g/mol
Exact Mass1204.59
IUPAC Name6-amino-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]-N-[4-[4-[3-[2-[2-[2-[2-[[(3R,5R)-1-[3,3-dimethyl-2-[[[(2R)-2-(methylamino)propanoyl]amino]methyl]butanoyl]-5-[[(1S)-1-phenylpropyl]carbamoyl]pyrrolidin-3-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazine-1-carbonyl]phenyl]pyridine-3-carboxamide
SMILESCC[C@H](NC(=O)[C@H]1C[C@@H](NCCOCCOCCOCCOCCC(=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(CNC(=O)[C@@H](C)NC)C(C)(C)C)c1ccccc1
InChIInChI=1S/C61H83ClF2N10O11/c1-8-49(41-12-10-9-11-13-41)71-58(78)50-35-45(38-74(50)60(80)46(61(4,5)6)37-69-56(76)39(2)66-7)67-21-27-82-29-31-84-33-32-83-30-28-81-26-20-52(75)72-22-24-73(25-23-72)59(79)42-14-16-44(17-15-42)70-57(77)43-34-51(55(65)68-36-43)85-40(3)53-48(63)19-18-47(62)54(53)64/h9-19,34,36,39-40,45-46,49-50,66-67H,8,20-33,35,37-38H2,1-7H3,(H2,65,68)(H,69,76)(H,70,77)(H,71,78)/t39-,40-,45-,46?,49+,50-/m1/s1
InChIKeyUDJKYJIZCOCTLO-PPYYHDEHSA-N
XLogP5.94
TPSA257.35 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds31
Heavy Atoms85
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001205.84
LogP ≤ 55.94
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

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-[2-[2-[[(3R,5R)-1-[3,3-dimethyl-2-[[[(2R)-2-(methylamino)propanoyl]amino]methyl]butanoyl]-5-[[(1S)-1-phenylpropyl]carbamoyl]pyrrolidin-3-yl]amino]ethoxy]ethoxy]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-[2-[2-[[(3R,5R)-1-[3,3-dimethyl-2-[[[(2R)-2-(methylamino)propanoyl]amino]methyl]butanoyl]-5-[[(1S)-1-phenylpropyl]carbamoyl]pyrrolidin-3-yl]amino]ethoxy]ethoxy]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-[2-[2-[[(3R,5R)-1-[3,3-dimethyl-2-[[[(2R)-2-(methylamino)propanoyl]amino]methyl]butanoyl]-5-[[(1S)-1-phenylpropyl]carbamoyl]pyrrolidin-3-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazine-1-carbonyl]phenyl]pyridine-3-carboxamide (CID 146476843) is 6-amino-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]-N-[4-[4-[3-[2-[2-[2-[2-[[(3R,5R)-1-[3,3-dimethyl-2-[[[(2R)-2-(methylamino)propanoyl]amino]methyl]butanoyl]-5-[[(1S)-1-phenylpropyl]carbamoyl]pyrrolidin-3-yl]amino]ethoxy]ethoxy]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-[2-[2-[[(3R,5R)-1-[3,3-dimethyl-2-[[[(2R)-2-(methylamino)propanoyl]amino]methyl]butanoyl]-5-[[(1S)-1-phenylpropyl]carbamoyl]pyrrolidin-3-yl]amino]ethoxy]ethoxy]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-[2-[2-[[(3R,5R)-1-[3,3-dimethyl-2-[[[(2R)-2-(methylamino)propanoyl]amino]methyl]butanoyl]-5-[[(1S)-1-phenylpropyl]carbamoyl]pyrrolidin-3-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazine-1-carbonyl]phenyl]pyridine-3-carboxamide is CC[C@H](NC(=O)[C@H]1C[C@@H](NCCOCCOCCOCCOCCC(=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(CNC(=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-[2-[2-[[(3R,5R)-1-[3,3-dimethyl-2-[[[(2R)-2-(methylamino)propanoyl]amino]methyl]butanoyl]-5-[[(1S)-1-phenylpropyl]carbamoyl]pyrrolidin-3-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazine-1-carbonyl]phenyl]pyridine-3-carboxamide?
The InChIKey is UDJKYJIZCOCTLO-PPYYHDEHSA-N. The full InChI is InChI=1S/C61H83ClF2N10O11/c1-8-49(41-12-10-9-11-13-41)71-58(78)50-35-45(38-74(50)60(80)46(61(4,5)6)37-69-56(76)39(2)66-7)67-21-27-82-29-31-84-33-32-83-30-28-81-26-20-52(75)72-22-24-73(25-23-72)59(79)42-14-16-44(17-15-42)70-57(77)43-34-51(55(65)68-36-43)85-40(3)53-48(63)19-18-47(62)54(53)64/h9-19,34,36,39-40,45-46,49-50,66-67H,8,20-33,35,37-38H2,1-7H3,(H2,65,68)(H,69,76)(H,70,77)(H,71,78)/t39-,40-,45-,46?,49+,50-/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-[2-[2-[[(3R,5R)-1-[3,3-dimethyl-2-[[[(2R)-2-(methylamino)propanoyl]amino]methyl]butanoyl]-5-[[(1S)-1-phenylpropyl]carbamoyl]pyrrolidin-3-yl]amino]ethoxy]ethoxy]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-[2-[2-[[(3R,5R)-1-[3,3-dimethyl-2-[[[(2R)-2-(methylamino)propanoyl]amino]methyl]butanoyl]-5-[[(1S)-1-phenylpropyl]carbamoyl]pyrrolidin-3-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazine-1-carbonyl]phenyl]pyridine-3-carboxamide has a molecular weight of 1205.84 g/mol, XLogP of 5.94, 31 rotatable bonds, 6 hydrogen bond donors, and 15 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-[2-[2-[[(3R,5R)-1-[3,3-dimethyl-2-[[[(2R)-2-(methylamino)propanoyl]amino]methyl]butanoyl]-5-[[(1S)-1-phenylpropyl]carbamoyl]pyrrolidin-3-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazine-1-carbonyl]phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 146476843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).