(2R,5R)-2-[1-[2-[2-[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]ethoxy]ethyl]piperidin-4-yl]-5-(methylamino)-1-[(2R)-2-[4-(4-methylbenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]hexane-1,4-dione — IUPAC name, SMILES, InChIKey & properties

Name: (2R,5R)-2-[1-[2-[2-[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]ethoxy]ethyl]piperidin-4-yl]-5-(methylamino)-1-[(2R)-2-[4-(4-methylbenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]hexane-1,4-dione — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (2R,5R)-2-[1-[2-[2-[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]ethoxy]ethyl]piperidin-4-yl]-5-(methylamino)-1-[(2R)-2-[4-(4-methylbenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]hexane-1,4-dione

(2R,5R)-2-[1-[2-[2-[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]ethoxy]ethyl]piperidin-4-yl]-5-(methylamino)-1-[(2R)-2-[4-(4-methylbenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]hexane-1,4-dione (PubChem CID 167556841) has the molecular formula C63H82FN11O9S and a molecular weight of 1188.48 g/mol. Its IUPAC name is (2R,5R)-2-[1-[2-[2-[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]ethoxy]ethyl]piperidin-4-yl]-5-(methylamino)-1-[(2R)-2-[4-(4-methylbenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]hexane-1,4-dione.

Molecular Properties

Compound Name	(2R,5R)-2-[1-[2-[2-[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]ethoxy]ethyl]piperidin-4-yl]-5-(methylamino)-1-[(2R)-2-[4-(4-methylbenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]hexane-1,4-dione
PubChem CID	167556841
Molecular Formula	C63H82FN11O9S
Molecular Weight	1188.48 g/mol
Exact Mass	1187.60
IUPAC Name	(2R,5R)-2-[1-[2-[2-[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]ethoxy]ethyl]piperidin-4-yl]-5-(methylamino)-1-[(2R)-2-[4-(4-methylbenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]hexane-1,4-dione
SMILES	[C-]#[N+]c1nn(CCCC(=O)CCOCCOCCOCCOCCN2CCC([C@@H](CC(=O)[C@@H](C)NC)C(=O)N3CCC[C@@H]3C3=NC(C(=O)c4ccc(C)cc4)CS3)CC2)c2c1-c1cnc(N)c(c1)N1CCC[C@@H]1c1cc(F)ccc1C(=O)N(C)C2
InChI	InChI=1S/C63H82FN11O9S/c1-41-12-14-44(15-13-41)58(78)51-40-85-61(69-51)53-11-8-22-74(53)63(80)49(37-56(77)42(2)66-3)43-18-24-72(25-19-43)26-28-82-30-32-84-34-33-83-31-29-81-27-20-47(76)9-6-23-75-55-39-71(5)62(79)48-17-16-46(64)36-50(48)52-10-7-21-73(52)54-35-45(38-68-59(54)65)57(55)60(67-4)70-75/h12-17,35-36,38,42-43,49,51-53,66H,6-11,18-34,37,39-40H2,1-3,5H3,(H2,65,68)/t42-,49-,51?,52-,53-/m1/s1
InChIKey	JJQODFZJQHSDSX-XSOAPWIPSA-N
XLogP	7.54
TPSA	220.71 Å²
H-Bond Donors	2
H-Bond Acceptors	18
Rotatable Bonds	28
Heavy Atoms	85
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1188.48
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Analyze (2R,5R)-2-[1-[2-[2-[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]ethoxy]ethyl]piperidin-4-yl]-5-(methylamino)-1-[(2R)-2-[4-(4-methylbenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]hexane-1,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2R,5R)-2-[1-[2-[2-[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]ethoxy]ethyl]piperidin-4-yl]-5-(methylamino)-1-[(2R)-2-[4-(4-methylbenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]hexane-1,4-dione?

The IUPAC name of (2R,5R)-2-[1-[2-[2-[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]ethoxy]ethyl]piperidin-4-yl]-5-(methylamino)-1-[(2R)-2-[4-(4-methylbenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]hexane-1,4-dione (CID 167556841) is (2R,5R)-2-[1-[2-[2-[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]ethoxy]ethyl]piperidin-4-yl]-5-(methylamino)-1-[(2R)-2-[4-(4-methylbenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]hexane-1,4-dione.

What is the SMILES notation for (2R,5R)-2-[1-[2-[2-[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]ethoxy]ethyl]piperidin-4-yl]-5-(methylamino)-1-[(2R)-2-[4-(4-methylbenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]hexane-1,4-dione?

The canonical SMILES for (2R,5R)-2-[1-[2-[2-[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]ethoxy]ethyl]piperidin-4-yl]-5-(methylamino)-1-[(2R)-2-[4-(4-methylbenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]hexane-1,4-dione is [C-]#[N+]c1nn(CCCC(=O)CCOCCOCCOCCOCCN2CCC([C@@H](CC(=O)[C@@H](C)NC)C(=O)N3CCC[C@@H]3C3=NC(C(=O)c4ccc(C)cc4)CS3)CC2)c2c1-c1cnc(N)c(c1)N1CCC[C@@H]1c1cc(F)ccc1C(=O)N(C)C2.

What is the InChIKey of (2R,5R)-2-[1-[2-[2-[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]ethoxy]ethyl]piperidin-4-yl]-5-(methylamino)-1-[(2R)-2-[4-(4-methylbenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]hexane-1,4-dione?

The InChIKey is JJQODFZJQHSDSX-XSOAPWIPSA-N. The full InChI is InChI=1S/C63H82FN11O9S/c1-41-12-14-44(15-13-41)58(78)51-40-85-61(69-51)53-11-8-22-74(53)63(80)49(37-56(77)42(2)66-3)43-18-24-72(25-19-43)26-28-82-30-32-84-34-33-83-31-29-81-27-20-47(76)9-6-23-75-55-39-71(5)62(79)48-17-16-46(64)36-50(48)52-10-7-21-73(52)54-35-45(38-68-59(54)65)57(55)60(67-4)70-75/h12-17,35-36,38,42-43,49,51-53,66H,6-11,18-34,37,39-40H2,1-3,5H3,(H2,65,68)/t42-,49-,51?,52-,53-/m1/s1.

What are the key properties of (2R,5R)-2-[1-[2-[2-[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]ethoxy]ethyl]piperidin-4-yl]-5-(methylamino)-1-[(2R)-2-[4-(4-methylbenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]hexane-1,4-dione?

Where does this data come from?

All data for (2R,5R)-2-[1-[2-[2-[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]ethoxy]ethyl]piperidin-4-yl]-5-(methylamino)-1-[(2R)-2-[4-(4-methylbenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]hexane-1,4-dione is sourced from PubChem (CID 167556841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).