(2R,5R)-2-[1-[2-[2-[6-[(6R)-24-amino-9-fluoro-14-methyl-13-oxo-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16,19,21(25),22-octaen-18-yl]-3-oxohexoxy]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-[6-[(6R)-24-amino-9-fluoro-14-methyl-13-oxo-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16,19,21(25),22-octaen-18-yl]-3-oxohexoxy]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-[6-[(6R)-24-amino-9-fluoro-14-methyl-13-oxo-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16,19,21(25),22-octaen-18-yl]-3-oxohexoxy]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-[6-[(6R)-24-amino-9-fluoro-14-methyl-13-oxo-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16,19,21(25),22-octaen-18-yl]-3-oxohexoxy]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 167696501) has the molecular formula C58H75FN10O7S and a molecular weight of 1075.37 g/mol. Its IUPAC name is (2R,5R)-2-[1-[2-[2-[6-[(6R)-24-amino-9-fluoro-14-methyl-13-oxo-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16,19,21(25),22-octaen-18-yl]-3-oxohexoxy]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-[6-[(6R)-24-amino-9-fluoro-14-methyl-13-oxo-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16,19,21(25),22-octaen-18-yl]-3-oxohexoxy]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	167696501
Molecular Formula	C58H75FN10O7S
Molecular Weight	1075.37 g/mol
Exact Mass	1074.55
IUPAC Name	(2R,5R)-2-[1-[2-[2-[6-[(6R)-24-amino-9-fluoro-14-methyl-13-oxo-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16,19,21(25),22-octaen-18-yl]-3-oxohexoxy]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	CN[C@H](C)C(=O)C[C@@H](C(=O)N1CCC[C@@H]1C1=NC(C(=O)c2ccc(C)cc2)CS1)C1CCN(CCOCCOCCC(=O)CCCn2cc3c(n2)CN(C)C(=O)c2ccc(F)cc2[C@H]2CCCN2c2cc-3cnc2N)CC1
InChI	InChI=1S/C58H75FN10O7S/c1-37-11-13-40(14-12-37)54(72)49-36-77-56(63-49)51-10-7-22-69(51)58(74)45(32-53(71)38(2)61-3)39-17-23-66(24-18-39)25-27-76-29-28-75-26-19-43(70)8-5-20-67-34-47-41-30-52(55(60)62-33-41)68-21-6-9-50(68)46-31-42(59)15-16-44(46)57(73)65(4)35-48(47)64-67/h11-16,30-31,33-34,38-39,45,49-51,61H,5-10,17-29,32,35-36H2,1-4H3,(H2,60,62)/t38-,45-,49?,50-,51-/m1/s1
InChIKey	GNMBMNWJWUEVEZ-ASZGQGNYSA-N
XLogP	6.96
TPSA	197.89 Å²
H-Bond Donors	2
H-Bond Acceptors	16
Rotatable Bonds	22
Heavy Atoms	77
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1075.37
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Analyze (2R,5R)-2-[1-[2-[2-[6-[(6R)-24-amino-9-fluoro-14-methyl-13-oxo-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16,19,21(25),22-octaen-18-yl]-3-oxohexoxy]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

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Frequently Asked Questions

What is the IUPAC name of (2R,5R)-2-[1-[2-[2-[6-[(6R)-24-amino-9-fluoro-14-methyl-13-oxo-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16,19,21(25),22-octaen-18-yl]-3-oxohexoxy]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-[6-[(6R)-24-amino-9-fluoro-14-methyl-13-oxo-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16,19,21(25),22-octaen-18-yl]-3-oxohexoxy]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 167696501) is (2R,5R)-2-[1-[2-[2-[6-[(6R)-24-amino-9-fluoro-14-methyl-13-oxo-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16,19,21(25),22-octaen-18-yl]-3-oxohexoxy]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-[6-[(6R)-24-amino-9-fluoro-14-methyl-13-oxo-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16,19,21(25),22-octaen-18-yl]-3-oxohexoxy]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-[6-[(6R)-24-amino-9-fluoro-14-methyl-13-oxo-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16,19,21(25),22-octaen-18-yl]-3-oxohexoxy]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 CN[C@H](C)C(=O)C[C@@H](C(=O)N1CCC[C@@H]1C1=NC(C(=O)c2ccc(C)cc2)CS1)C1CCN(CCOCCOCCC(=O)CCCn2cc3c(n2)CN(C)C(=O)c2ccc(F)cc2[C@H]2CCCN2c2cc-3cnc2N)CC1.

What is the InChIKey of (2R,5R)-2-[1-[2-[2-[6-[(6R)-24-amino-9-fluoro-14-methyl-13-oxo-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16,19,21(25),22-octaen-18-yl]-3-oxohexoxy]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 GNMBMNWJWUEVEZ-ASZGQGNYSA-N. The full InChI is InChI=1S/C58H75FN10O7S/c1-37-11-13-40(14-12-37)54(72)49-36-77-56(63-49)51-10-7-22-69(51)58(74)45(32-53(71)38(2)61-3)39-17-23-66(24-18-39)25-27-76-29-28-75-26-19-43(70)8-5-20-67-34-47-41-30-52(55(60)62-33-41)68-21-6-9-50(68)46-31-42(59)15-16-44(46)57(73)65(4)35-48(47)64-67/h11-16,30-31,33-34,38-39,45,49-51,61H,5-10,17-29,32,35-36H2,1-4H3,(H2,60,62)/t38-,45-,49?,50-,51-/m1/s1.

What are the key properties of (2R,5R)-2-[1-[2-[2-[6-[(6R)-24-amino-9-fluoro-14-methyl-13-oxo-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16,19,21(25),22-octaen-18-yl]-3-oxohexoxy]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-[6-[(6R)-24-amino-9-fluoro-14-methyl-13-oxo-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16,19,21(25),22-octaen-18-yl]-3-oxohexoxy]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 167696501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).