[4-[[(2S)-6-amino-2-[[2-[2-[2-[2-[2-[3-(4,5-dibromo-2-methyl-3,6-dioxopyridazin-1-yl)propanoylamino]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]hexanoyl]amino]phenyl]methyl [(5S)-5-ethyl-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(13),2,4(9),14,16,21,23-heptaen-5-yl] carbonate

C53H59Br2N9O17 — CID 170144657

About [4-[[(2S)-6-amino-2-[[2-[2-[2-[2-[2-[3-(4,5-dibromo-2-methyl-3,6-dioxopyridazin-1-yl)propanoylamino]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]hexanoyl]amino]phenyl]methyl [(5S)-5-ethyl-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(13),2,4(9),14,16,21,23-heptaen-5-yl] carbonate

[4-[[(2S)-6-amino-2-[[2-[2-[2-[2-[2-[3-(4,5-dibromo-2-methyl-3,6-dioxopyridazin-1-yl)propanoylamino]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]hexanoyl]amino]phenyl]methyl [(5S)-5-ethyl-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(13),2,4(9),14,16,21,23-heptaen-5-yl] carbonate (PubChem CID 170144657) has the molecular formula C53H59Br2N9O17 and a molecular weight of 1253.91 g/mol. Its IUPAC name is [4-[[(2S)-6-amino-2-[[2-[2-[2-[2-[2-[3-(4,5-dibromo-2-methyl-3,6-dioxopyridazin-1-yl)propanoylamino]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]hexanoyl]amino]phenyl]methyl [(5S)-5-ethyl-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(13),2,4(9),14,16,21,23-heptaen-5-yl] carbonate.

Molecular Properties

• Compound Name: [4-[[(2S)-6-amino-2-[[2-[2-[2-[2-[2-[3-(4,5-dibromo-2-methyl-3,6-dioxopyridazin-1-yl)propanoylamino]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]hexanoyl]amino]phenyl]methyl [(5S)-5-ethyl-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(13),2,4(9),14,16,21,23-heptaen-5-yl] carbonate
• PubChem CID: 170144657
• Molecular Formula: C53H59Br2N9O17
• Molecular Weight: 1253.91 g/mol
• Exact Mass: 1251.24
• IUPAC Name: [4-[[(2S)-6-amino-2-[[2-[2-[2-[2-[2-[3-(4,5-dibromo-2-methyl-3,6-dioxopyridazin-1-yl)propanoylamino]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]hexanoyl]amino]phenyl]methyl [(5S)-5-ethyl-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(13),2,4(9),14,16,21,23-heptaen-5-yl] carbonate
• SMILES: CC[C@@]1(OC(=O)OCc2ccc(NC(=O)[C@H](CCCCN)NC(=O)COCC(=O)NCCOCCOCCNC(=O)CCn3c(=O)c(Br)c(Br)c(=O)n3C)cc2)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc4c(cc3nc2-1)OCO4
• InChI: InChI=1S/C53H59Br2N9O17/c1-3-53(35-22-38-46-32(24-63(38)48(69)34(35)26-77-51(53)72)20-31-21-39-40(80-29-79-39)23-37(31)61-46)81-52(73)78-25-30-7-9-33(10-8-30)59-47(68)36(6-4-5-12-56)60-43(67)28-76-27-42(66)58-14-17-75-19-18-74-16-13-57-41(65)11-15-64-50(71)45(55)44(54)49(70)62(64)2/h7-10,20-23,36H,3-6,11-19,24-29,56H2,1-2H3,(H,57,65)(H,58,66)(H,59,68)(H,60,67)/t36-,53-/m0/s1
• InChIKey: GARMQCZLNQEPLH-NYAURWBNSA-N
• XLogP: 2.48
• TPSA: 329.29 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 22
• Rotatable Bonds: 27
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1253.91
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-6-amino-2-[[2-[2-[2-[2-[2-[3-(4,5-dibromo-2-methyl-3,6-dioxopyridazin-1-yl)propanoylamino]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]hexanoyl]amino]phenyl]methyl [(5S)-5-ethyl-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(13),2,4(9),14,16,21,23-heptaen-5-yl] carbonate?

The IUPAC name of [4-[[(2S)-6-amino-2-[[2-[2-[2-[2-[2-[3-(4,5-dibromo-2-methyl-3,6-dioxopyridazin-1-yl)propanoylamino]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]hexanoyl]amino]phenyl]methyl [(5S)-5-ethyl-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(13),2,4(9),14,16,21,23-heptaen-5-yl] carbonate (CID 170144657) is [4-[[(2S)-6-amino-2-[[2-[2-[2-[2-[2-[3-(4,5-dibromo-2-methyl-3,6-dioxopyridazin-1-yl)propanoylamino]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]hexanoyl]amino]phenyl]methyl [(5S)-5-ethyl-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(13),2,4(9),14,16,21,23-heptaen-5-yl] carbonate.

What is the SMILES notation for [4-[[(2S)-6-amino-2-[[2-[2-[2-[2-[2-[3-(4,5-dibromo-2-methyl-3,6-dioxopyridazin-1-yl)propanoylamino]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]hexanoyl]amino]phenyl]methyl [(5S)-5-ethyl-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(13),2,4(9),14,16,21,23-heptaen-5-yl] carbonate?

The canonical SMILES for [4-[[(2S)-6-amino-2-[[2-[2-[2-[2-[2-[3-(4,5-dibromo-2-methyl-3,6-dioxopyridazin-1-yl)propanoylamino]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]hexanoyl]amino]phenyl]methyl [(5S)-5-ethyl-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(13),2,4(9),14,16,21,23-heptaen-5-yl] carbonate is CC[C@@]1(OC(=O)OCc2ccc(NC(=O)[C@H](CCCCN)NC(=O)COCC(=O)NCCOCCOCCNC(=O)CCn3c(=O)c(Br)c(Br)c(=O)n3C)cc2)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc4c(cc3nc2-1)OCO4.

What is the InChIKey of [4-[[(2S)-6-amino-2-[[2-[2-[2-[2-[2-[3-(4,5-dibromo-2-methyl-3,6-dioxopyridazin-1-yl)propanoylamino]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]hexanoyl]amino]phenyl]methyl [(5S)-5-ethyl-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(13),2,4(9),14,16,21,23-heptaen-5-yl] carbonate?

The InChIKey is GARMQCZLNQEPLH-NYAURWBNSA-N. The full InChI is InChI=1S/C53H59Br2N9O17/c1-3-53(35-22-38-46-32(24-63(38)48(69)34(35)26-77-51(53)72)20-31-21-39-40(80-29-79-39)23-37(31)61-46)81-52(73)78-25-30-7-9-33(10-8-30)59-47(68)36(6-4-5-12-56)60-43(67)28-76-27-42(66)58-14-17-75-19-18-74-16-13-57-41(65)11-15-64-50(71)45(55)44(54)49(70)62(64)2/h7-10,20-23,36H,3-6,11-19,24-29,56H2,1-2H3,(H,57,65)(H,58,66)(H,59,68)(H,60,67)/t36-,53-/m0/s1.

What are the key properties of [4-[[(2S)-6-amino-2-[[2-[2-[2-[2-[2-[3-(4,5-dibromo-2-methyl-3,6-dioxopyridazin-1-yl)propanoylamino]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]hexanoyl]amino]phenyl]methyl [(5S)-5-ethyl-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(13),2,4(9),14,16,21,23-heptaen-5-yl] carbonate?

[4-[[(2S)-6-amino-2-[[2-[2-[2-[2-[2-[3-(4,5-dibromo-2-methyl-3,6-dioxopyridazin-1-yl)propanoylamino]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]hexanoyl]amino]phenyl]methyl [(5S)-5-ethyl-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(13),2,4(9),14,16,21,23-heptaen-5-yl] carbonate has a molecular weight of 1253.91 g/mol, XLogP of 2.48, 27 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-6-amino-2-[[2-[2-[2-[2-[2-[3-(4,5-dibromo-2-methyl-3,6-dioxopyridazin-1-yl)propanoylamino]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]hexanoyl]amino]phenyl]methyl [(5S)-5-ethyl-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(13),2,4(9),14,16,21,23-heptaen-5-yl] carbonate is sourced from PubChem (CID 170144657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).