(3R)-7-[12-[(16R)-19-amino-13-fluoro-3,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2(6),3,10(15),11,13,18(22),19-octaen-5-yl]-9-oxododecoxy]-2-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide — IUPAC name, SMILES, InChIKey & properties

Name: (3R)-7-[12-[(16R)-19-amino-13-fluoro-3,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2(6),3,10(15),11,13,18(22),19-octaen-5-yl]-9-oxododecoxy]-2-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (3R)-7-[12-[(16R)-19-amino-13-fluoro-3,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2(6),3,10(15),11,13,18(22),19-octaen-5-yl]-9-oxododecoxy]-2-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3R)-7-[12-[(16R)-19-amino-13-fluoro-3,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2(6),3,10(15),11,13,18(22),19-octaen-5-yl]-9-oxododecoxy]-2-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 167614353) has the molecular formula C61H79FN10O7 and a molecular weight of 1083.36 g/mol. Its IUPAC name is (3R)-7-[12-[(16R)-19-amino-13-fluoro-3,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2(6),3,10(15),11,13,18(22),19-octaen-5-yl]-9-oxododecoxy]-2-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name	(3R)-7-[12-[(16R)-19-amino-13-fluoro-3,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2(6),3,10(15),11,13,18(22),19-octaen-5-yl]-9-oxododecoxy]-2-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID	167614353
Molecular Formula	C61H79FN10O7
Molecular Weight	1083.36 g/mol
Exact Mass	1082.61
IUPAC Name	(3R)-7-[12-[(16R)-19-amino-13-fluoro-3,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2(6),3,10(15),11,13,18(22),19-octaen-5-yl]-9-oxododecoxy]-2-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILES	CN[C@H](C)C(=O)N[C@@H](C(=O)N1Cc2cc(OCCCCCCCCC(=O)CCCn3nc(C)c4c3CN(C)C(=O)c3ccc(F)cc3[C@@H](C)Oc3nc-4cnc3N)ccc2C[C@@H]1C(=O)N[C@H]1CCCc2ccccc21)C(C)(C)C
InChI	InChI=1S/C61H79FN10O7/c1-37-53-50-34-65-55(63)58(67-50)79-39(3)48-33-43(62)26-28-47(48)59(76)70(8)36-52(53)72(69-37)29-18-22-44(73)21-13-11-9-10-12-16-30-78-45-27-25-41-32-51(57(75)66-49-24-17-20-40-19-14-15-23-46(40)49)71(35-42(41)31-45)60(77)54(61(4,5)6)68-56(74)38(2)64-7/h14-15,19,23,25-28,31,33-34,38-39,49,51,54,64H,9-13,16-18,20-22,24,29-30,32,35-36H2,1-8H3,(H2,63,65)(H,66,75)(H,68,74)/t38-,39-,49+,51-,54+/m1/s1
InChIKey	WJONAGHHBHBYQG-CIUNXIGQSA-N
XLogP	8.84
TPSA	216.00 Å²
H-Bond Donors	4
H-Bond Acceptors	13
Rotatable Bonds	20
Heavy Atoms	79
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1083.36
LogP ≤ 5	8.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (3R)-7-[12-[(16R)-19-amino-13-fluoro-3,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2(6),3,10(15),11,13,18(22),19-octaen-5-yl]-9-oxododecoxy]-2-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-7-[12-[(16R)-19-amino-13-fluoro-3,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2(6),3,10(15),11,13,18(22),19-octaen-5-yl]-9-oxododecoxy]-2-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The IUPAC name of (3R)-7-[12-[(16R)-19-amino-13-fluoro-3,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2(6),3,10(15),11,13,18(22),19-octaen-5-yl]-9-oxododecoxy]-2-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 167614353) is (3R)-7-[12-[(16R)-19-amino-13-fluoro-3,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2(6),3,10(15),11,13,18(22),19-octaen-5-yl]-9-oxododecoxy]-2-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

What is the SMILES notation for (3R)-7-[12-[(16R)-19-amino-13-fluoro-3,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2(6),3,10(15),11,13,18(22),19-octaen-5-yl]-9-oxododecoxy]-2-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The canonical SMILES for (3R)-7-[12-[(16R)-19-amino-13-fluoro-3,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2(6),3,10(15),11,13,18(22),19-octaen-5-yl]-9-oxododecoxy]-2-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is CN[C@H](C)C(=O)N[C@@H](C(=O)N1Cc2cc(OCCCCCCCCC(=O)CCCn3nc(C)c4c3CN(C)C(=O)c3ccc(F)cc3[C@@H](C)Oc3nc-4cnc3N)ccc2C[C@@H]1C(=O)N[C@H]1CCCc2ccccc21)C(C)(C)C.

What is the InChIKey of (3R)-7-[12-[(16R)-19-amino-13-fluoro-3,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2(6),3,10(15),11,13,18(22),19-octaen-5-yl]-9-oxododecoxy]-2-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The InChIKey is WJONAGHHBHBYQG-CIUNXIGQSA-N. The full InChI is InChI=1S/C61H79FN10O7/c1-37-53-50-34-65-55(63)58(67-50)79-39(3)48-33-43(62)26-28-47(48)59(76)70(8)36-52(53)72(69-37)29-18-22-44(73)21-13-11-9-10-12-16-30-78-45-27-25-41-32-51(57(75)66-49-24-17-20-40-19-14-15-23-46(40)49)71(35-42(41)31-45)60(77)54(61(4,5)6)68-56(74)38(2)64-7/h14-15,19,23,25-28,31,33-34,38-39,49,51,54,64H,9-13,16-18,20-22,24,29-30,32,35-36H2,1-8H3,(H2,63,65)(H,66,75)(H,68,74)/t38-,39-,49+,51-,54+/m1/s1.

What are the key properties of (3R)-7-[12-[(16R)-19-amino-13-fluoro-3,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2(6),3,10(15),11,13,18(22),19-octaen-5-yl]-9-oxododecoxy]-2-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

Where does this data come from?

All data for (3R)-7-[12-[(16R)-19-amino-13-fluoro-3,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2(6),3,10(15),11,13,18(22),19-octaen-5-yl]-9-oxododecoxy]-2-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 167614353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).