(3S)-7-[2-[2-[6-[(6R)-24-amino-9-fluoro-19-isocyano-14-methyl-13-oxo-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16(20),18,21(25),22-octaen-17-yl]-3-oxohexoxy]ethoxy]ethoxy]-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide — IUPAC name, SMILES, InChIKey & properties

Name: (3S)-7-[2-[2-[6-[(6R)-24-amino-9-fluoro-19-isocyano-14-methyl-13-oxo-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16(20),18,21(25),22-octaen-17-yl]-3-oxohexoxy]ethoxy]ethoxy]-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-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 (3S)-7-[2-[2-[6-[(6R)-24-amino-9-fluoro-19-isocyano-14-methyl-13-oxo-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16(20),18,21(25),22-octaen-17-yl]-3-oxohexoxy]ethoxy]ethoxy]-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-7-[2-[2-[6-[(6R)-24-amino-9-fluoro-19-isocyano-14-methyl-13-oxo-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16(20),18,21(25),22-octaen-17-yl]-3-oxohexoxy]ethoxy]ethoxy]-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 167533443) has the molecular formula C62H76FN11O8 and a molecular weight of 1122.36 g/mol. Its IUPAC name is (3S)-7-[2-[2-[6-[(6R)-24-amino-9-fluoro-19-isocyano-14-methyl-13-oxo-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16(20),18,21(25),22-octaen-17-yl]-3-oxohexoxy]ethoxy]ethoxy]-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name	(3S)-7-[2-[2-[6-[(6R)-24-amino-9-fluoro-19-isocyano-14-methyl-13-oxo-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16(20),18,21(25),22-octaen-17-yl]-3-oxohexoxy]ethoxy]ethoxy]-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID	167533443
Molecular Formula	C62H76FN11O8
Molecular Weight	1122.36 g/mol
Exact Mass	1121.59
IUPAC Name	(3S)-7-[2-[2-[6-[(6R)-24-amino-9-fluoro-19-isocyano-14-methyl-13-oxo-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16(20),18,21(25),22-octaen-17-yl]-3-oxohexoxy]ethoxy]ethoxy]-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILES	[C-]#[N+]c1nn(CCCC(=O)CCOCCOCCOc2ccc3c(c2)CN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)[C@H](C(=O)N[C@@H]2CCCc4ccccc42)C3)c2c1-c1cnc(N)c(c1)N1CCC[C@@H]1c1cc(F)ccc1C(=O)N(C)C2
InChI	InChI=1S/C62H76FN11O8/c1-38(65-5)58(76)69-55(62(2,3)4)61(79)73-36-42-31-45(21-19-40(42)32-52(73)59(77)68-49-17-10-14-39-13-8-9-16-46(39)49)82-30-29-81-28-27-80-26-23-44(75)15-11-25-74-53-37-71(7)60(78)47-22-20-43(63)34-48(47)50-18-12-24-72(50)51-33-41(35-67-56(51)64)54(53)57(66-6)70-74/h8-9,13,16,19-22,31,33-35,38,49-50,52,55,65H,10-12,14-15,17-18,23-30,32,36-37H2,1-5,7H3,(H2,64,67)(H,68,77)(H,69,76)/t38-,49+,50+,52-,55+/m0/s1
InChIKey	SDCNAZVPUDYXHU-LHRXVQRRSA-N
XLogP	7.58
TPSA	219.94 Å²
H-Bond Donors	4
H-Bond Acceptors	14
Rotatable Bonds	20
Heavy Atoms	82
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1122.36
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Analyze (3S)-7-[2-[2-[6-[(6R)-24-amino-9-fluoro-19-isocyano-14-methyl-13-oxo-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16(20),18,21(25),22-octaen-17-yl]-3-oxohexoxy]ethoxy]ethoxy]-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-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 (3S)-7-[2-[2-[6-[(6R)-24-amino-9-fluoro-19-isocyano-14-methyl-13-oxo-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16(20),18,21(25),22-octaen-17-yl]-3-oxohexoxy]ethoxy]ethoxy]-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The IUPAC name of (3S)-7-[2-[2-[6-[(6R)-24-amino-9-fluoro-19-isocyano-14-methyl-13-oxo-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16(20),18,21(25),22-octaen-17-yl]-3-oxohexoxy]ethoxy]ethoxy]-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 167533443) is (3S)-7-[2-[2-[6-[(6R)-24-amino-9-fluoro-19-isocyano-14-methyl-13-oxo-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16(20),18,21(25),22-octaen-17-yl]-3-oxohexoxy]ethoxy]ethoxy]-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

What is the SMILES notation for (3S)-7-[2-[2-[6-[(6R)-24-amino-9-fluoro-19-isocyano-14-methyl-13-oxo-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16(20),18,21(25),22-octaen-17-yl]-3-oxohexoxy]ethoxy]ethoxy]-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The canonical SMILES for (3S)-7-[2-[2-[6-[(6R)-24-amino-9-fluoro-19-isocyano-14-methyl-13-oxo-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16(20),18,21(25),22-octaen-17-yl]-3-oxohexoxy]ethoxy]ethoxy]-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is [C-]#[N+]c1nn(CCCC(=O)CCOCCOCCOc2ccc3c(c2)CN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)[C@H](C(=O)N[C@@H]2CCCc4ccccc42)C3)c2c1-c1cnc(N)c(c1)N1CCC[C@@H]1c1cc(F)ccc1C(=O)N(C)C2.

What is the InChIKey of (3S)-7-[2-[2-[6-[(6R)-24-amino-9-fluoro-19-isocyano-14-methyl-13-oxo-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16(20),18,21(25),22-octaen-17-yl]-3-oxohexoxy]ethoxy]ethoxy]-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The InChIKey is SDCNAZVPUDYXHU-LHRXVQRRSA-N. The full InChI is InChI=1S/C62H76FN11O8/c1-38(65-5)58(76)69-55(62(2,3)4)61(79)73-36-42-31-45(21-19-40(42)32-52(73)59(77)68-49-17-10-14-39-13-8-9-16-46(39)49)82-30-29-81-28-27-80-26-23-44(75)15-11-25-74-53-37-71(7)60(78)47-22-20-43(63)34-48(47)50-18-12-24-72(50)51-33-41(35-67-56(51)64)54(53)57(66-6)70-74/h8-9,13,16,19-22,31,33-35,38,49-50,52,55,65H,10-12,14-15,17-18,23-30,32,36-37H2,1-5,7H3,(H2,64,67)(H,68,77)(H,69,76)/t38-,49+,50+,52-,55+/m0/s1.

What are the key properties of (3S)-7-[2-[2-[6-[(6R)-24-amino-9-fluoro-19-isocyano-14-methyl-13-oxo-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16(20),18,21(25),22-octaen-17-yl]-3-oxohexoxy]ethoxy]ethoxy]-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

Where does this data come from?

All data for (3S)-7-[2-[2-[6-[(6R)-24-amino-9-fluoro-19-isocyano-14-methyl-13-oxo-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16(20),18,21(25),22-octaen-17-yl]-3-oxohexoxy]ethoxy]ethoxy]-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 167533443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).