6-amino-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]-N-[4-[4-[10-[[(3R,5R)-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1S)-1-phenylpropyl]carbamoyl]pyrrolidin-3-yl]amino]-10-oxodecanoyl]piperazine-1-carbonyl]phenyl]pyridine-3-carboxamide

C59H77ClF2N10O8 — CID 146477001

IUPAC6-amino-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]-N-[4-[4-[10-[[(3R,5R)-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1S)-1-phenylpropyl]carbamoyl]pyrrolidin-3-yl]amino]-10-oxodecanoyl]piperazine-1-carbonyl]phenyl]pyridine-3-carboxamide
SMILESCC[C@H](NC(=O)[C@H]1C[C@@H](NC(=O)CCCCCCCCC(=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/C59H77ClF2N10O8/c1-8-45(38-18-14-13-15-19-38)68-56(77)46-33-42(35-72(46)58(79)52(59(4,5)6)69-54(75)36(2)64-7)66-48(73)20-16-11-9-10-12-17-21-49(74)70-28-30-71(31-29-70)57(78)39-22-24-41(25-23-39)67-55(76)40-32-47(53(63)65-34-40)80-37(3)50-44(61)27-26-43(60)51(50)62/h13-15,18-19,22-27,32,34,36-37,42,45-46,52,64H,8-12,16-17,20-21,28-31,33,35H2,1-7H3,(H2,63,65)(H,66,73)(H,67,76)(H,68,77)(H,69,75)/t36-,37-,42-,45+,46-,52+/m1/s1
InChIKeyYFURFWAFRHTPPZ-XJIUIWBVSA-N
MW1127.78 g/mol
LogP7.88
Rot. Bonds24

About 6-amino-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]-N-[4-[4-[10-[[(3R,5R)-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1S)-1-phenylpropyl]carbamoyl]pyrrolidin-3-yl]amino]-10-oxodecanoyl]piperazine-1-carbonyl]phenyl]pyridine-3-carboxamide

6-amino-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]-N-[4-[4-[10-[[(3R,5R)-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1S)-1-phenylpropyl]carbamoyl]pyrrolidin-3-yl]amino]-10-oxodecanoyl]piperazine-1-carbonyl]phenyl]pyridine-3-carboxamide (PubChem CID 146477001) has the molecular formula C59H77ClF2N10O8 and a molecular weight of 1127.78 g/mol. Its IUPAC name is 6-amino-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]-N-[4-[4-[10-[[(3R,5R)-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1S)-1-phenylpropyl]carbamoyl]pyrrolidin-3-yl]amino]-10-oxodecanoyl]piperazine-1-carbonyl]phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-amino-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]-N-[4-[4-[10-[[(3R,5R)-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1S)-1-phenylpropyl]carbamoyl]pyrrolidin-3-yl]amino]-10-oxodecanoyl]piperazine-1-carbonyl]phenyl]pyridine-3-carboxamide
PubChem CID146477001
Molecular FormulaC59H77ClF2N10O8
Molecular Weight1127.78 g/mol
Exact Mass1126.56
IUPAC Name6-amino-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]-N-[4-[4-[10-[[(3R,5R)-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1S)-1-phenylpropyl]carbamoyl]pyrrolidin-3-yl]amino]-10-oxodecanoyl]piperazine-1-carbonyl]phenyl]pyridine-3-carboxamide
SMILESCC[C@H](NC(=O)[C@H]1C[C@@H](NC(=O)CCCCCCCCC(=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/C59H77ClF2N10O8/c1-8-45(38-18-14-13-15-19-38)68-56(77)46-33-42(35-72(46)58(79)52(59(4,5)6)69-54(75)36(2)64-7)66-48(73)20-16-11-9-10-12-17-21-49(74)70-28-30-71(31-29-70)57(78)39-22-24-41(25-23-39)67-55(76)40-32-47(53(63)65-34-40)80-37(3)50-44(61)27-26-43(60)51(50)62/h13-15,18-19,22-27,32,34,36-37,42,45-46,52,64H,8-12,16-17,20-21,28-31,33,35H2,1-7H3,(H2,63,65)(H,66,73)(H,67,76)(H,68,77)(H,69,75)/t36-,37-,42-,45+,46-,52+/m1/s1
InChIKeyYFURFWAFRHTPPZ-XJIUIWBVSA-N
XLogP7.88
TPSA237.50 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds24
Heavy Atoms80
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001127.78
LogP ≤ 57.88
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-[10-[[(3R,5R)-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1S)-1-phenylpropyl]carbamoyl]pyrrolidin-3-yl]amino]-10-oxodecanoyl]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-[10-[[(3R,5R)-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1S)-1-phenylpropyl]carbamoyl]pyrrolidin-3-yl]amino]-10-oxodecanoyl]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-[10-[[(3R,5R)-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1S)-1-phenylpropyl]carbamoyl]pyrrolidin-3-yl]amino]-10-oxodecanoyl]piperazine-1-carbonyl]phenyl]pyridine-3-carboxamide (CID 146477001) is 6-amino-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]-N-[4-[4-[10-[[(3R,5R)-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1S)-1-phenylpropyl]carbamoyl]pyrrolidin-3-yl]amino]-10-oxodecanoyl]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-[10-[[(3R,5R)-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1S)-1-phenylpropyl]carbamoyl]pyrrolidin-3-yl]amino]-10-oxodecanoyl]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-[10-[[(3R,5R)-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1S)-1-phenylpropyl]carbamoyl]pyrrolidin-3-yl]amino]-10-oxodecanoyl]piperazine-1-carbonyl]phenyl]pyridine-3-carboxamide is CC[C@H](NC(=O)[C@H]1C[C@@H](NC(=O)CCCCCCCCC(=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-[10-[[(3R,5R)-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1S)-1-phenylpropyl]carbamoyl]pyrrolidin-3-yl]amino]-10-oxodecanoyl]piperazine-1-carbonyl]phenyl]pyridine-3-carboxamide?
The InChIKey is YFURFWAFRHTPPZ-XJIUIWBVSA-N. The full InChI is InChI=1S/C59H77ClF2N10O8/c1-8-45(38-18-14-13-15-19-38)68-56(77)46-33-42(35-72(46)58(79)52(59(4,5)6)69-54(75)36(2)64-7)66-48(73)20-16-11-9-10-12-17-21-49(74)70-28-30-71(31-29-70)57(78)39-22-24-41(25-23-39)67-55(76)40-32-47(53(63)65-34-40)80-37(3)50-44(61)27-26-43(60)51(50)62/h13-15,18-19,22-27,32,34,36-37,42,45-46,52,64H,8-12,16-17,20-21,28-31,33,35H2,1-7H3,(H2,63,65)(H,66,73)(H,67,76)(H,68,77)(H,69,75)/t36-,37-,42-,45+,46-,52+/m1/s1.
What are the key properties of 6-amino-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]-N-[4-[4-[10-[[(3R,5R)-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1S)-1-phenylpropyl]carbamoyl]pyrrolidin-3-yl]amino]-10-oxodecanoyl]piperazine-1-carbonyl]phenyl]pyridine-3-carboxamide?
6-amino-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]-N-[4-[4-[10-[[(3R,5R)-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1S)-1-phenylpropyl]carbamoyl]pyrrolidin-3-yl]amino]-10-oxodecanoyl]piperazine-1-carbonyl]phenyl]pyridine-3-carboxamide has a molecular weight of 1127.78 g/mol, XLogP of 7.88, 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-[10-[[(3R,5R)-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1S)-1-phenylpropyl]carbamoyl]pyrrolidin-3-yl]amino]-10-oxodecanoyl]piperazine-1-carbonyl]phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 146477001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).