N-[2-[(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),8,10,16,19,21(25),22-octaen-18-yl]ethyl]-N-methyl-3-[2-[2-[4-[(2R,5R)-5-(methylamino)-1-[(2R)-2-[4-(4-methylbenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1,4-dioxohexan-2-yl]piperidin-1-yl]ethoxy]ethoxy]propanamide — IUPAC name, SMILES, InChIKey & properties

Name: N-[2-[(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),8,10,16,19,21(25),22-octaen-18-yl]ethyl]-N-methyl-3-[2-[2-[4-[(2R,5R)-5-(methylamino)-1-[(2R)-2-[4-(4-methylbenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1,4-dioxohexan-2-yl]piperidin-1-yl]ethoxy]ethoxy]propanamide — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About N-[2-[(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),8,10,16,19,21(25),22-octaen-18-yl]ethyl]-N-methyl-3-[2-[2-[4-[(2R,5R)-5-(methylamino)-1-[(2R)-2-[4-(4-methylbenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1,4-dioxohexan-2-yl]piperidin-1-yl]ethoxy]ethoxy]propanamide

N-[2-[(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),8,10,16,19,21(25),22-octaen-18-yl]ethyl]-N-methyl-3-[2-[2-[4-[(2R,5R)-5-(methylamino)-1-[(2R)-2-[4-(4-methylbenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1,4-dioxohexan-2-yl]piperidin-1-yl]ethoxy]ethoxy]propanamide (PubChem CID 167537082) has the molecular formula C59H75FN12O7S and a molecular weight of 1115.39 g/mol. Its IUPAC name is N-[2-[(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),8,10,16,19,21(25),22-octaen-18-yl]ethyl]-N-methyl-3-[2-[2-[4-[(2R,5R)-5-(methylamino)-1-[(2R)-2-[4-(4-methylbenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1,4-dioxohexan-2-yl]piperidin-1-yl]ethoxy]ethoxy]propanamide.

Molecular Properties

Compound Name	N-[2-[(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),8,10,16,19,21(25),22-octaen-18-yl]ethyl]-N-methyl-3-[2-[2-[4-[(2R,5R)-5-(methylamino)-1-[(2R)-2-[4-(4-methylbenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1,4-dioxohexan-2-yl]piperidin-1-yl]ethoxy]ethoxy]propanamide
PubChem CID	167537082
Molecular Formula	C59H75FN12O7S
Molecular Weight	1115.39 g/mol
Exact Mass	1114.56
IUPAC Name	N-[2-[(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),8,10,16,19,21(25),22-octaen-18-yl]ethyl]-N-methyl-3-[2-[2-[4-[(2R,5R)-5-(methylamino)-1-[(2R)-2-[4-(4-methylbenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1,4-dioxohexan-2-yl]piperidin-1-yl]ethoxy]ethoxy]propanamide
SMILES	[C-]#[N+]c1c2c(nn1CCN(C)C(=O)CCOCCOCCN1CCC([C@@H](CC(=O)[C@@H](C)NC)C(=O)N3CCC[C@@H]3C3=NC(C(=O)c4ccc(C)cc4)CS3)CC1)CN(C)C(=O)c1ccc(F)cc1[C@H]1CCCN1c1cc-2cnc1N
InChI	InChI=1S/C59H75FN12O7S/c1-37-11-13-40(14-12-37)54(75)47-36-80-57(65-47)49-10-8-21-71(49)59(77)44(33-51(73)38(2)62-3)39-17-22-69(23-18-39)26-28-79-30-29-78-27-19-52(74)67(5)24-25-72-56(63-4)53-41-31-50(55(61)64-34-41)70-20-7-9-48(70)45-32-42(60)15-16-43(45)58(76)68(6)35-46(53)66-72/h11-16,31-32,34,38-39,44,47-49,62H,7-10,17-30,33,35-36H2,1-3,5-6H3,(H2,61,64)/t38-,44-,47?,48-,49-/m1/s1
InChIKey	DSVIINAPBWYUEG-DYTWPFQQSA-N
XLogP	6.62
TPSA	205.49 Å²
H-Bond Donors	2
H-Bond Acceptors	16
Rotatable Bonds	21
Heavy Atoms	80
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1115.39
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Analyze N-[2-[(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),8,10,16,19,21(25),22-octaen-18-yl]ethyl]-N-methyl-3-[2-[2-[4-[(2R,5R)-5-(methylamino)-1-[(2R)-2-[4-(4-methylbenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1,4-dioxohexan-2-yl]piperidin-1-yl]ethoxy]ethoxy]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(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),8,10,16,19,21(25),22-octaen-18-yl]ethyl]-N-methyl-3-[2-[2-[4-[(2R,5R)-5-(methylamino)-1-[(2R)-2-[4-(4-methylbenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1,4-dioxohexan-2-yl]piperidin-1-yl]ethoxy]ethoxy]propanamide?

The IUPAC name of N-[2-[(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),8,10,16,19,21(25),22-octaen-18-yl]ethyl]-N-methyl-3-[2-[2-[4-[(2R,5R)-5-(methylamino)-1-[(2R)-2-[4-(4-methylbenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1,4-dioxohexan-2-yl]piperidin-1-yl]ethoxy]ethoxy]propanamide (CID 167537082) is N-[2-[(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),8,10,16,19,21(25),22-octaen-18-yl]ethyl]-N-methyl-3-[2-[2-[4-[(2R,5R)-5-(methylamino)-1-[(2R)-2-[4-(4-methylbenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1,4-dioxohexan-2-yl]piperidin-1-yl]ethoxy]ethoxy]propanamide.

What is the SMILES notation for N-[2-[(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),8,10,16,19,21(25),22-octaen-18-yl]ethyl]-N-methyl-3-[2-[2-[4-[(2R,5R)-5-(methylamino)-1-[(2R)-2-[4-(4-methylbenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1,4-dioxohexan-2-yl]piperidin-1-yl]ethoxy]ethoxy]propanamide?

The canonical SMILES for N-[2-[(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),8,10,16,19,21(25),22-octaen-18-yl]ethyl]-N-methyl-3-[2-[2-[4-[(2R,5R)-5-(methylamino)-1-[(2R)-2-[4-(4-methylbenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1,4-dioxohexan-2-yl]piperidin-1-yl]ethoxy]ethoxy]propanamide is [C-]#[N+]c1c2c(nn1CCN(C)C(=O)CCOCCOCCN1CCC([C@@H](CC(=O)[C@@H](C)NC)C(=O)N3CCC[C@@H]3C3=NC(C(=O)c4ccc(C)cc4)CS3)CC1)CN(C)C(=O)c1ccc(F)cc1[C@H]1CCCN1c1cc-2cnc1N.

What is the InChIKey of N-[2-[(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),8,10,16,19,21(25),22-octaen-18-yl]ethyl]-N-methyl-3-[2-[2-[4-[(2R,5R)-5-(methylamino)-1-[(2R)-2-[4-(4-methylbenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1,4-dioxohexan-2-yl]piperidin-1-yl]ethoxy]ethoxy]propanamide?

The InChIKey is DSVIINAPBWYUEG-DYTWPFQQSA-N. The full InChI is InChI=1S/C59H75FN12O7S/c1-37-11-13-40(14-12-37)54(75)47-36-80-57(65-47)49-10-8-21-71(49)59(77)44(33-51(73)38(2)62-3)39-17-22-69(23-18-39)26-28-79-30-29-78-27-19-52(74)67(5)24-25-72-56(63-4)53-41-31-50(55(61)64-34-41)70-20-7-9-48(70)45-32-42(60)15-16-43(45)58(76)68(6)35-46(53)66-72/h11-16,31-32,34,38-39,44,47-49,62H,7-10,17-30,33,35-36H2,1-3,5-6H3,(H2,61,64)/t38-,44-,47?,48-,49-/m1/s1.

What are the key properties of N-[2-[(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),8,10,16,19,21(25),22-octaen-18-yl]ethyl]-N-methyl-3-[2-[2-[4-[(2R,5R)-5-(methylamino)-1-[(2R)-2-[4-(4-methylbenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1,4-dioxohexan-2-yl]piperidin-1-yl]ethoxy]ethoxy]propanamide?

Where does this data come from?

All data for N-[2-[(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),8,10,16,19,21(25),22-octaen-18-yl]ethyl]-N-methyl-3-[2-[2-[4-[(2R,5R)-5-(methylamino)-1-[(2R)-2-[4-(4-methylbenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1,4-dioxohexan-2-yl]piperidin-1-yl]ethoxy]ethoxy]propanamide is sourced from PubChem (CID 167537082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).