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

C61H81ClF2N10O12 — CID 146476839

IUPAC6-amino-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]-N-[4-[4-[3-[2-[2-[2-[3-[[(3R,5R)-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1S)-1-phenylpropyl]carbamoyl]pyrrolidin-3-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazine-1-carbonyl]phenyl]pyridine-3-carboxamide
SMILESCC[C@H](NC(=O)[C@H]1C[C@@H](NC(=O)CCOCCOCCOCCOCCC(=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/C61H81ClF2N10O12/c1-8-47(40-12-10-9-11-13-40)70-58(79)48-35-44(37-74(48)60(81)54(61(4,5)6)71-56(77)38(2)66-7)68-50(75)20-26-82-28-30-84-32-33-85-31-29-83-27-21-51(76)72-22-24-73(25-23-72)59(80)41-14-16-43(17-15-41)69-57(78)42-34-49(55(65)67-36-42)86-39(3)52-46(63)19-18-45(62)53(52)64/h9-19,34,36,38-39,44,47-48,54,66H,8,20-33,35,37H2,1-7H3,(H2,65,67)(H,68,75)(H,69,78)(H,70,79)(H,71,77)/t38-,39-,44-,47+,48-,54+/m1/s1
InChIKeySJEPKTAYCZNOJP-XZZPUCCVSA-N
MW1219.83 g/mol
LogP5.61
Rot. Bonds30

About 6-amino-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]-N-[4-[4-[3-[2-[2-[2-[3-[[(3R,5R)-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1S)-1-phenylpropyl]carbamoyl]pyrrolidin-3-yl]amino]-3-oxopropoxy]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-[3-[[(3R,5R)-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1S)-1-phenylpropyl]carbamoyl]pyrrolidin-3-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazine-1-carbonyl]phenyl]pyridine-3-carboxamide (PubChem CID 146476839) has the molecular formula C61H81ClF2N10O12 and a molecular weight of 1219.83 g/mol. Its IUPAC name is 6-amino-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]-N-[4-[4-[3-[2-[2-[2-[3-[[(3R,5R)-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1S)-1-phenylpropyl]carbamoyl]pyrrolidin-3-yl]amino]-3-oxopropoxy]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-[3-[[(3R,5R)-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1S)-1-phenylpropyl]carbamoyl]pyrrolidin-3-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazine-1-carbonyl]phenyl]pyridine-3-carboxamide
PubChem CID146476839
Molecular FormulaC61H81ClF2N10O12
Molecular Weight1219.83 g/mol
Exact Mass1218.57
IUPAC Name6-amino-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]-N-[4-[4-[3-[2-[2-[2-[3-[[(3R,5R)-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1S)-1-phenylpropyl]carbamoyl]pyrrolidin-3-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazine-1-carbonyl]phenyl]pyridine-3-carboxamide
SMILESCC[C@H](NC(=O)[C@H]1C[C@@H](NC(=O)CCOCCOCCOCCOCCC(=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/C61H81ClF2N10O12/c1-8-47(40-12-10-9-11-13-40)70-58(79)48-35-44(37-74(48)60(81)54(61(4,5)6)71-56(77)38(2)66-7)68-50(75)20-26-82-28-30-84-32-33-85-31-29-83-27-21-51(76)72-22-24-73(25-23-72)59(80)41-14-16-43(17-15-41)69-57(78)42-34-49(55(65)67-36-42)86-39(3)52-46(63)19-18-45(62)53(52)64/h9-19,34,36,38-39,44,47-48,54,66H,8,20-33,35,37H2,1-7H3,(H2,65,67)(H,68,75)(H,69,78)(H,70,79)(H,71,77)/t38-,39-,44-,47+,48-,54+/m1/s1
InChIKeySJEPKTAYCZNOJP-XZZPUCCVSA-N
XLogP5.61
TPSA274.42 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds30
Heavy Atoms86
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001219.83
LogP ≤ 55.61
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-[3-[[(3R,5R)-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1S)-1-phenylpropyl]carbamoyl]pyrrolidin-3-yl]amino]-3-oxopropoxy]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-[3-[[(3R,5R)-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1S)-1-phenylpropyl]carbamoyl]pyrrolidin-3-yl]amino]-3-oxopropoxy]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-[3-[[(3R,5R)-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1S)-1-phenylpropyl]carbamoyl]pyrrolidin-3-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazine-1-carbonyl]phenyl]pyridine-3-carboxamide (CID 146476839) is 6-amino-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]-N-[4-[4-[3-[2-[2-[2-[3-[[(3R,5R)-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1S)-1-phenylpropyl]carbamoyl]pyrrolidin-3-yl]amino]-3-oxopropoxy]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-[3-[[(3R,5R)-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1S)-1-phenylpropyl]carbamoyl]pyrrolidin-3-yl]amino]-3-oxopropoxy]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-[3-[[(3R,5R)-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1S)-1-phenylpropyl]carbamoyl]pyrrolidin-3-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazine-1-carbonyl]phenyl]pyridine-3-carboxamide is CC[C@H](NC(=O)[C@H]1C[C@@H](NC(=O)CCOCCOCCOCCOCCC(=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-[3-[2-[2-[2-[3-[[(3R,5R)-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1S)-1-phenylpropyl]carbamoyl]pyrrolidin-3-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazine-1-carbonyl]phenyl]pyridine-3-carboxamide?
The InChIKey is SJEPKTAYCZNOJP-XZZPUCCVSA-N. The full InChI is InChI=1S/C61H81ClF2N10O12/c1-8-47(40-12-10-9-11-13-40)70-58(79)48-35-44(37-74(48)60(81)54(61(4,5)6)71-56(77)38(2)66-7)68-50(75)20-26-82-28-30-84-32-33-85-31-29-83-27-21-51(76)72-22-24-73(25-23-72)59(80)41-14-16-43(17-15-41)69-57(78)42-34-49(55(65)67-36-42)86-39(3)52-46(63)19-18-45(62)53(52)64/h9-19,34,36,38-39,44,47-48,54,66H,8,20-33,35,37H2,1-7H3,(H2,65,67)(H,68,75)(H,69,78)(H,70,79)(H,71,77)/t38-,39-,44-,47+,48-,54+/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-[3-[[(3R,5R)-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1S)-1-phenylpropyl]carbamoyl]pyrrolidin-3-yl]amino]-3-oxopropoxy]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-[3-[[(3R,5R)-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1S)-1-phenylpropyl]carbamoyl]pyrrolidin-3-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazine-1-carbonyl]phenyl]pyridine-3-carboxamide has a molecular weight of 1219.83 g/mol, XLogP of 5.61, 30 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-[3-[[(3R,5R)-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1S)-1-phenylpropyl]carbamoyl]pyrrolidin-3-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazine-1-carbonyl]phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 146476839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).