6-amino-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]-N-[4-[4-[10-[4-[(1R)-2-[(2R)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[[(2R)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidin-1-yl]-10-oxodecanoyl]piperazine-1-carbonyl]phenyl]pyridine-3-carboxamide

C60H72ClF3N10O8S — CID 146477136

IUPAC6-amino-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]-N-[4-[4-[10-[4-[(1R)-2-[(2R)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[[(2R)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidin-1-yl]-10-oxodecanoyl]piperazine-1-carbonyl]phenyl]pyridine-3-carboxamide
SMILESCN[C@H](C)C(=O)N[C@@H](C(=O)N1CCC[C@@H]1C1=NC(C(=O)c2ccc(F)cc2)CS1)C1CCN(C(=O)CCCCCCCCC(=O)N2CCN(C(=O)c3ccc(NC(=O)c4cnc(N)c(O[C@H](C)c5c(F)ccc(Cl)c5F)c4)cc3)CC2)CC1
InChIInChI=1S/C60H72ClF3N10O8S/c1-36(66-3)56(78)70-53(60(81)74-26-10-11-47(74)58-69-46(35-83-58)54(77)39-14-18-42(62)19-15-39)38-24-27-71(28-25-38)49(75)12-8-6-4-5-7-9-13-50(76)72-29-31-73(32-30-72)59(80)40-16-20-43(21-17-40)68-57(79)41-33-48(55(65)67-34-41)82-37(2)51-45(63)23-22-44(61)52(51)64/h14-23,33-34,36-38,46-47,53,66H,4-13,24-32,35H2,1-3H3,(H2,65,67)(H,68,79)(H,70,78)/t36-,37-,46?,47-,53-/m1/s1
InChIKeyHVGDKZHDJSIDJP-UVSDHBJFSA-N
MW1185.81 g/mol
LogP8.25
Rot. Bonds23

About 6-amino-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]-N-[4-[4-[10-[4-[(1R)-2-[(2R)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[[(2R)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidin-1-yl]-10-oxodecanoyl]piperazine-1-carbonyl]phenyl]pyridine-3-carboxamide

6-amino-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]-N-[4-[4-[10-[4-[(1R)-2-[(2R)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[[(2R)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidin-1-yl]-10-oxodecanoyl]piperazine-1-carbonyl]phenyl]pyridine-3-carboxamide (PubChem CID 146477136) has the molecular formula C60H72ClF3N10O8S and a molecular weight of 1185.81 g/mol. Its IUPAC name is 6-amino-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]-N-[4-[4-[10-[4-[(1R)-2-[(2R)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[[(2R)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidin-1-yl]-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-[4-[(1R)-2-[(2R)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[[(2R)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidin-1-yl]-10-oxodecanoyl]piperazine-1-carbonyl]phenyl]pyridine-3-carboxamide
PubChem CID146477136
Molecular FormulaC60H72ClF3N10O8S
Molecular Weight1185.81 g/mol
Exact Mass1184.49
IUPAC Name6-amino-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]-N-[4-[4-[10-[4-[(1R)-2-[(2R)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[[(2R)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidin-1-yl]-10-oxodecanoyl]piperazine-1-carbonyl]phenyl]pyridine-3-carboxamide
SMILESCN[C@H](C)C(=O)N[C@@H](C(=O)N1CCC[C@@H]1C1=NC(C(=O)c2ccc(F)cc2)CS1)C1CCN(C(=O)CCCCCCCCC(=O)N2CCN(C(=O)c3ccc(NC(=O)c4cnc(N)c(O[C@H](C)c5c(F)ccc(Cl)c5F)c4)cc3)CC2)CC1
InChIInChI=1S/C60H72ClF3N10O8S/c1-36(66-3)56(78)70-53(60(81)74-26-10-11-47(74)58-69-46(35-83-58)54(77)39-14-18-42(62)19-15-39)38-24-27-71(28-25-38)49(75)12-8-6-4-5-7-9-13-50(76)72-29-31-73(32-30-72)59(80)40-16-20-43(21-17-40)68-57(79)41-33-48(55(65)67-34-41)82-37(2)51-45(63)23-22-44(61)52(51)64/h14-23,33-34,36-38,46-47,53,66H,4-13,24-32,35H2,1-3H3,(H2,65,67)(H,68,79)(H,70,78)/t36-,37-,46?,47-,53-/m1/s1
InChIKeyHVGDKZHDJSIDJP-UVSDHBJFSA-N
XLogP8.25
TPSA229.04 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds23
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001185.81
LogP ≤ 58.25
H-Bond Donors ≤ 54
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-[10-[4-[(1R)-2-[(2R)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[[(2R)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidin-1-yl]-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-[4-[(1R)-2-[(2R)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[[(2R)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidin-1-yl]-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-[4-[(1R)-2-[(2R)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[[(2R)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidin-1-yl]-10-oxodecanoyl]piperazine-1-carbonyl]phenyl]pyridine-3-carboxamide (CID 146477136) is 6-amino-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]-N-[4-[4-[10-[4-[(1R)-2-[(2R)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[[(2R)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidin-1-yl]-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-[4-[(1R)-2-[(2R)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[[(2R)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidin-1-yl]-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-[4-[(1R)-2-[(2R)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[[(2R)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidin-1-yl]-10-oxodecanoyl]piperazine-1-carbonyl]phenyl]pyridine-3-carboxamide is CN[C@H](C)C(=O)N[C@@H](C(=O)N1CCC[C@@H]1C1=NC(C(=O)c2ccc(F)cc2)CS1)C1CCN(C(=O)CCCCCCCCC(=O)N2CCN(C(=O)c3ccc(NC(=O)c4cnc(N)c(O[C@H](C)c5c(F)ccc(Cl)c5F)c4)cc3)CC2)CC1.
What is the InChIKey of 6-amino-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]-N-[4-[4-[10-[4-[(1R)-2-[(2R)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[[(2R)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidin-1-yl]-10-oxodecanoyl]piperazine-1-carbonyl]phenyl]pyridine-3-carboxamide?
The InChIKey is HVGDKZHDJSIDJP-UVSDHBJFSA-N. The full InChI is InChI=1S/C60H72ClF3N10O8S/c1-36(66-3)56(78)70-53(60(81)74-26-10-11-47(74)58-69-46(35-83-58)54(77)39-14-18-42(62)19-15-39)38-24-27-71(28-25-38)49(75)12-8-6-4-5-7-9-13-50(76)72-29-31-73(32-30-72)59(80)40-16-20-43(21-17-40)68-57(79)41-33-48(55(65)67-34-41)82-37(2)51-45(63)23-22-44(61)52(51)64/h14-23,33-34,36-38,46-47,53,66H,4-13,24-32,35H2,1-3H3,(H2,65,67)(H,68,79)(H,70,78)/t36-,37-,46?,47-,53-/m1/s1.
What are the key properties of 6-amino-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]-N-[4-[4-[10-[4-[(1R)-2-[(2R)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[[(2R)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidin-1-yl]-10-oxodecanoyl]piperazine-1-carbonyl]phenyl]pyridine-3-carboxamide?
6-amino-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]-N-[4-[4-[10-[4-[(1R)-2-[(2R)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[[(2R)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidin-1-yl]-10-oxodecanoyl]piperazine-1-carbonyl]phenyl]pyridine-3-carboxamide has a molecular weight of 1185.81 g/mol, XLogP of 8.25, 23 rotatable bonds, 4 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-[10-[4-[(1R)-2-[(2R)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[[(2R)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidin-1-yl]-10-oxodecanoyl]piperazine-1-carbonyl]phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 146477136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).