6-amino-N-[4-[4-[9-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-1-yl]nonanoyl]piperazine-1-carbonyl]phenyl]-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]pyridine-3-carboxamide

C64H68Cl3F2N9O8 — CID 146476968

IUPAC6-amino-N-[4-[4-[9-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-1-yl]nonanoyl]piperazine-1-carbonyl]phenyl]-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]pyridine-3-carboxamide
SMILESCOc1ccc(C2=N[C@@H](c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N2C(=O)N2CCN(CCCCCCCCC(=O)N3CCN(C(=O)c4ccc(NC(=O)c5cnc(N)c(O[C@H](C)c6c(F)ccc(Cl)c6F)c5)cc4)CC3)C(=O)C2)c(OC(C)C)c1
InChIInChI=1S/C64H68Cl3F2N9O8/c1-39(2)85-52-36-48(84-4)24-25-49(52)61-73-58(41-12-18-45(65)19-13-41)59(42-14-20-46(66)21-15-42)78(61)64(83)77-34-31-74(55(80)38-77)28-10-8-6-5-7-9-11-54(79)75-29-32-76(33-30-75)63(82)43-16-22-47(23-17-43)72-62(81)44-35-53(60(70)71-37-44)86-40(3)56-51(68)27-26-50(67)57(56)69/h12-27,35-37,39-40,58-59H,5-11,28-34,38H2,1-4H3,(H2,70,71)(H,72,81)/t40-,58+,59-/m1/s1
InChIKeyPJRDGKZVBHGDSB-WIOQIAILSA-N
MW1235.66 g/mol
LogP12.61
Rot. Bonds21

About 6-amino-N-[4-[4-[9-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-1-yl]nonanoyl]piperazine-1-carbonyl]phenyl]-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]pyridine-3-carboxamide

6-amino-N-[4-[4-[9-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-1-yl]nonanoyl]piperazine-1-carbonyl]phenyl]-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]pyridine-3-carboxamide (PubChem CID 146476968) has the molecular formula C64H68Cl3F2N9O8 and a molecular weight of 1235.66 g/mol. Its IUPAC name is 6-amino-N-[4-[4-[9-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-1-yl]nonanoyl]piperazine-1-carbonyl]phenyl]-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-amino-N-[4-[4-[9-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-1-yl]nonanoyl]piperazine-1-carbonyl]phenyl]-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]pyridine-3-carboxamide
PubChem CID146476968
Molecular FormulaC64H68Cl3F2N9O8
Molecular Weight1235.66 g/mol
Exact Mass1233.42
IUPAC Name6-amino-N-[4-[4-[9-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-1-yl]nonanoyl]piperazine-1-carbonyl]phenyl]-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]pyridine-3-carboxamide
SMILESCOc1ccc(C2=N[C@@H](c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N2C(=O)N2CCN(CCCCCCCCC(=O)N3CCN(C(=O)c4ccc(NC(=O)c5cnc(N)c(O[C@H](C)c6c(F)ccc(Cl)c6F)c5)cc4)CC3)C(=O)C2)c(OC(C)C)c1
InChIInChI=1S/C64H68Cl3F2N9O8/c1-39(2)85-52-36-48(84-4)24-25-49(52)61-73-58(41-12-18-45(65)19-13-41)59(42-14-20-46(66)21-15-42)78(61)64(83)77-34-31-74(55(80)38-77)28-10-8-6-5-7-9-11-54(79)75-29-32-76(33-30-75)63(82)43-16-22-47(23-17-43)72-62(81)44-35-53(60(70)71-37-44)86-40(3)56-51(68)27-26-50(67)57(56)69/h12-27,35-37,39-40,58-59H,5-11,28-34,38H2,1-4H3,(H2,70,71)(H,72,81)/t40-,58+,59-/m1/s1
InChIKeyPJRDGKZVBHGDSB-WIOQIAILSA-N
XLogP12.61
TPSA192.54 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001235.66
LogP ≤ 512.61
H-Bond Donors ≤ 52
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-N-[4-[4-[9-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-1-yl]nonanoyl]piperazine-1-carbonyl]phenyl]-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-amino-N-[4-[4-[9-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-1-yl]nonanoyl]piperazine-1-carbonyl]phenyl]-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]pyridine-3-carboxamide?
The IUPAC name of 6-amino-N-[4-[4-[9-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-1-yl]nonanoyl]piperazine-1-carbonyl]phenyl]-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]pyridine-3-carboxamide (CID 146476968) is 6-amino-N-[4-[4-[9-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-1-yl]nonanoyl]piperazine-1-carbonyl]phenyl]-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]pyridine-3-carboxamide.
What is the SMILES notation for 6-amino-N-[4-[4-[9-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-1-yl]nonanoyl]piperazine-1-carbonyl]phenyl]-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]pyridine-3-carboxamide?
The canonical SMILES for 6-amino-N-[4-[4-[9-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-1-yl]nonanoyl]piperazine-1-carbonyl]phenyl]-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]pyridine-3-carboxamide is COc1ccc(C2=N[C@@H](c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N2C(=O)N2CCN(CCCCCCCCC(=O)N3CCN(C(=O)c4ccc(NC(=O)c5cnc(N)c(O[C@H](C)c6c(F)ccc(Cl)c6F)c5)cc4)CC3)C(=O)C2)c(OC(C)C)c1.
What is the InChIKey of 6-amino-N-[4-[4-[9-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-1-yl]nonanoyl]piperazine-1-carbonyl]phenyl]-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]pyridine-3-carboxamide?
The InChIKey is PJRDGKZVBHGDSB-WIOQIAILSA-N. The full InChI is InChI=1S/C64H68Cl3F2N9O8/c1-39(2)85-52-36-48(84-4)24-25-49(52)61-73-58(41-12-18-45(65)19-13-41)59(42-14-20-46(66)21-15-42)78(61)64(83)77-34-31-74(55(80)38-77)28-10-8-6-5-7-9-11-54(79)75-29-32-76(33-30-75)63(82)43-16-22-47(23-17-43)72-62(81)44-35-53(60(70)71-37-44)86-40(3)56-51(68)27-26-50(67)57(56)69/h12-27,35-37,39-40,58-59H,5-11,28-34,38H2,1-4H3,(H2,70,71)(H,72,81)/t40-,58+,59-/m1/s1.
What are the key properties of 6-amino-N-[4-[4-[9-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-1-yl]nonanoyl]piperazine-1-carbonyl]phenyl]-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]pyridine-3-carboxamide?
6-amino-N-[4-[4-[9-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-1-yl]nonanoyl]piperazine-1-carbonyl]phenyl]-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]pyridine-3-carboxamide has a molecular weight of 1235.66 g/mol, XLogP of 12.61, 21 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-N-[4-[4-[9-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-1-yl]nonanoyl]piperazine-1-carbonyl]phenyl]-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]pyridine-3-carboxamide is sourced from PubChem (CID 146476968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).