(2S)-6-amino-2-[[(2S)-2-[3-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-N-[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethyl]hexanamide

C50H70FN7O13 — CID 170930214

About (2S)-6-amino-2-[[(2S)-2-[3-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-N-[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethyl]hexanamide

(2S)-6-amino-2-[[(2S)-2-[3-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-N-[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethyl]hexanamide (PubChem CID 170930214) has the molecular formula C50H70FN7O13 and a molecular weight of 996.14 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S)-2-[3-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-N-[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethyl]hexanamide.

Molecular Properties

• Compound Name: (2S)-6-amino-2-[[(2S)-2-[3-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-N-[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethyl]hexanamide
• PubChem CID: 170930214
• Molecular Formula: C50H70FN7O13
• Molecular Weight: 996.14 g/mol
• Exact Mass: 995.50
• IUPAC Name: (2S)-6-amino-2-[[(2S)-2-[3-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-N-[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethyl]hexanamide
• SMILES: CCOCCOCCOCCOCCOCCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@H]1CCc2c(C)c(F)cc3nc4c(c1c23)Cn1c-4cc2c(c1=O)COC(=O)[C@]2(O)CC)C(C)C
• InChI: InChI=1S/C50H70FN7O13/c1-6-50(65)34-24-39-45-32(27-58(39)48(63)33(34)28-71-49(50)64)43-36(12-11-31-30(5)35(51)25-38(55-45)42(31)43)54-41(60)26-53-46(61)37(10-8-9-14-52)56-47(62)44(29(3)4)57-40(59)13-15-67-18-19-69-22-23-70-21-20-68-17-16-66-7-2/h24-25,29,36-37,44,65H,6-23,26-28,52H2,1-5H3,(H,53,61)(H,54,60)(H,56,62)(H,57,59)/t36-,37-,44-,50-/m0/s1
• InChIKey: MHAVMSRKMCYFBP-MRMVHFAFSA-N
• XLogP: 1.99
• TPSA: 269.99 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 29
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	996.14
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(2S)-2-[3-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-N-[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethyl]hexanamide?

The IUPAC name of (2S)-6-amino-2-[[(2S)-2-[3-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-N-[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethyl]hexanamide (CID 170930214) is (2S)-6-amino-2-[[(2S)-2-[3-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-N-[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethyl]hexanamide.

What is the SMILES notation for (2S)-6-amino-2-[[(2S)-2-[3-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-N-[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethyl]hexanamide?

The canonical SMILES for (2S)-6-amino-2-[[(2S)-2-[3-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-N-[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethyl]hexanamide is CCOCCOCCOCCOCCOCCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@H]1CCc2c(C)c(F)cc3nc4c(c1c23)Cn1c-4cc2c(c1=O)COC(=O)[C@]2(O)CC)C(C)C.

What is the InChIKey of (2S)-6-amino-2-[[(2S)-2-[3-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-N-[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethyl]hexanamide?

The InChIKey is MHAVMSRKMCYFBP-MRMVHFAFSA-N. The full InChI is InChI=1S/C50H70FN7O13/c1-6-50(65)34-24-39-45-32(27-58(39)48(63)33(34)28-71-49(50)64)43-36(12-11-31-30(5)35(51)25-38(55-45)42(31)43)54-41(60)26-53-46(61)37(10-8-9-14-52)56-47(62)44(29(3)4)57-40(59)13-15-67-18-19-69-22-23-70-21-20-68-17-16-66-7-2/h24-25,29,36-37,44,65H,6-23,26-28,52H2,1-5H3,(H,53,61)(H,54,60)(H,56,62)(H,57,59)/t36-,37-,44-,50-/m0/s1.

What are the key properties of (2S)-6-amino-2-[[(2S)-2-[3-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-N-[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethyl]hexanamide?

(2S)-6-amino-2-[[(2S)-2-[3-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-N-[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethyl]hexanamide has a molecular weight of 996.14 g/mol, XLogP of 1.99, 29 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-2-[[(2S)-2-[3-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-N-[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethyl]hexanamide is sourced from PubChem (CID 170930214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).