[4-[[(2S)-6-amino-2-[[2-[2-[2-[2-[4-[(tert-butylamino)methyl]triazol-1-yl]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]hexanoyl]amino]phenyl]methyl [(19S)-19-ethyl-7-hydroxy-8-[2-[methylsulfonyl(propan-2-yl)amino]ethyl]-14,18-dioxo-16,17-dioxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] carbonate

C₅₄H₇₁N₁₁O₁₅S — CID 177273800

About [4-[[(2S)-6-amino-2-[[2-[2-[2-[2-[4-[(tert-butylamino)methyl]triazol-1-yl]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]hexanoyl]amino]phenyl]methyl [(19S)-19-ethyl-7-hydroxy-8-[2-[methylsulfonyl(propan-2-yl)amino]ethyl]-14,18-dioxo-16,17-dioxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] carbonate

[4-[[(2S)-6-amino-2-[[2-[2-[2-[2-[4-[(tert-butylamino)methyl]triazol-1-yl]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]hexanoyl]amino]phenyl]methyl [(19S)-19-ethyl-7-hydroxy-8-[2-[methylsulfonyl(propan-2-yl)amino]ethyl]-14,18-dioxo-16,17-dioxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] carbonate (PubChem CID 177273800) has the molecular formula C₅₄H₇₁N₁₁O₁₅S and a molecular weight of 1146.29 g/mol. Its IUPAC name is [4-[[(2S)-6-amino-2-[[2-[2-[2-[2-[4-[(tert-butylamino)methyl]triazol-1-yl]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]hexanoyl]amino]phenyl]methyl [(19S)-19-ethyl-7-hydroxy-8-[2-[methylsulfonyl(propan-2-yl)amino]ethyl]-14,18-dioxo-16,17-dioxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] carbonate.

Molecular Properties

• Compound Name: [4-[[(2S)-6-amino-2-[[2-[2-[2-[2-[4-[(tert-butylamino)methyl]triazol-1-yl]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]hexanoyl]amino]phenyl]methyl [(19S)-19-ethyl-7-hydroxy-8-[2-[methylsulfonyl(propan-2-yl)amino]ethyl]-14,18-dioxo-16,17-dioxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] carbonate
• PubChem CID: 177273800
• Molecular Formula: C₅₄H₇₁N₁₁O₁₅S
• Molecular Weight: 1146.29 g/mol
• Exact Mass: 1145.49
• IUPAC Name: [4-[[(2S)-6-amino-2-[[2-[2-[2-[2-[4-[(tert-butylamino)methyl]triazol-1-yl]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]hexanoyl]amino]phenyl]methyl [(19S)-19-ethyl-7-hydroxy-8-[2-[methylsulfonyl(propan-2-yl)amino]ethyl]-14,18-dioxo-16,17-dioxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] carbonate
• SMILES: CC[C@@]1(OC(=O)OCc2ccc(NC(=O)[C@H](CCCCN)NC(=O)COCC(=O)NCCOCCn3cc(CNC(C)(C)C)nn3)cc2)C(=O)OOc2c1cc1n(c2=O)Cc2cc3c(CCN(C(C)C)S(C)(=O)=O)c(O)ccc3nc2-1
• InChI: InChI=1S/C54H71N11O15S/c1-8-54(40-26-43-47-35(28-64(43)50(70)48(40)79-80-51(54)71)25-39-38(44(66)17-16-41(39)60-47)18-21-65(33(2)3)81(7,73)74)78-52(72)77-30-34-12-14-36(15-13-34)58-49(69)42(11-9-10-19-55)59-46(68)32-76-31-45(67)56-20-23-75-24-22-63-29-37(61-62-63)27-57-53(4,5)6/h12-17,25-26,29,33,42,57,66H,8-11,18-24,27-28,30-32,55H2,1-7H3,(H,56,67)(H,58,69)(H,59,68)/t42-,54-/m0/s1
• InChIKey: LXQUXHBZIYUKKW-DRJGXSNKSA-N
• XLogP: 3.03
• TPSA: 338.08 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 28
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1146.29
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-6-amino-2-[[2-[2-[2-[2-[4-[(tert-butylamino)methyl]triazol-1-yl]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]hexanoyl]amino]phenyl]methyl [(19S)-19-ethyl-7-hydroxy-8-[2-[methylsulfonyl(propan-2-yl)amino]ethyl]-14,18-dioxo-16,17-dioxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] carbonate?

The IUPAC name of [4-[[(2S)-6-amino-2-[[2-[2-[2-[2-[4-[(tert-butylamino)methyl]triazol-1-yl]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]hexanoyl]amino]phenyl]methyl [(19S)-19-ethyl-7-hydroxy-8-[2-[methylsulfonyl(propan-2-yl)amino]ethyl]-14,18-dioxo-16,17-dioxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] carbonate (CID 177273800) is [4-[[(2S)-6-amino-2-[[2-[2-[2-[2-[4-[(tert-butylamino)methyl]triazol-1-yl]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]hexanoyl]amino]phenyl]methyl [(19S)-19-ethyl-7-hydroxy-8-[2-[methylsulfonyl(propan-2-yl)amino]ethyl]-14,18-dioxo-16,17-dioxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] carbonate.

What is the SMILES notation for [4-[[(2S)-6-amino-2-[[2-[2-[2-[2-[4-[(tert-butylamino)methyl]triazol-1-yl]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]hexanoyl]amino]phenyl]methyl [(19S)-19-ethyl-7-hydroxy-8-[2-[methylsulfonyl(propan-2-yl)amino]ethyl]-14,18-dioxo-16,17-dioxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] carbonate?

The canonical SMILES for [4-[[(2S)-6-amino-2-[[2-[2-[2-[2-[4-[(tert-butylamino)methyl]triazol-1-yl]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]hexanoyl]amino]phenyl]methyl [(19S)-19-ethyl-7-hydroxy-8-[2-[methylsulfonyl(propan-2-yl)amino]ethyl]-14,18-dioxo-16,17-dioxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] carbonate is CC[C@@]1(OC(=O)OCc2ccc(NC(=O)[C@H](CCCCN)NC(=O)COCC(=O)NCCOCCn3cc(CNC(C)(C)C)nn3)cc2)C(=O)OOc2c1cc1n(c2=O)Cc2cc3c(CCN(C(C)C)S(C)(=O)=O)c(O)ccc3nc2-1.

What is the InChIKey of [4-[[(2S)-6-amino-2-[[2-[2-[2-[2-[4-[(tert-butylamino)methyl]triazol-1-yl]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]hexanoyl]amino]phenyl]methyl [(19S)-19-ethyl-7-hydroxy-8-[2-[methylsulfonyl(propan-2-yl)amino]ethyl]-14,18-dioxo-16,17-dioxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] carbonate?

The InChIKey is LXQUXHBZIYUKKW-DRJGXSNKSA-N. The full InChI is InChI=1S/C54H71N11O15S/c1-8-54(40-26-43-47-35(28-64(43)50(70)48(40)79-80-51(54)71)25-39-38(44(66)17-16-41(39)60-47)18-21-65(33(2)3)81(7,73)74)78-52(72)77-30-34-12-14-36(15-13-34)58-49(69)42(11-9-10-19-55)59-46(68)32-76-31-45(67)56-20-23-75-24-22-63-29-37(61-62-63)27-57-53(4,5)6/h12-17,25-26,29,33,42,57,66H,8-11,18-24,27-28,30-32,55H2,1-7H3,(H,56,67)(H,58,69)(H,59,68)/t42-,54-/m0/s1.

What are the key properties of [4-[[(2S)-6-amino-2-[[2-[2-[2-[2-[4-[(tert-butylamino)methyl]triazol-1-yl]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]hexanoyl]amino]phenyl]methyl [(19S)-19-ethyl-7-hydroxy-8-[2-[methylsulfonyl(propan-2-yl)amino]ethyl]-14,18-dioxo-16,17-dioxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] carbonate?

[4-[[(2S)-6-amino-2-[[2-[2-[2-[2-[4-[(tert-butylamino)methyl]triazol-1-yl]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]hexanoyl]amino]phenyl]methyl [(19S)-19-ethyl-7-hydroxy-8-[2-[methylsulfonyl(propan-2-yl)amino]ethyl]-14,18-dioxo-16,17-dioxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] carbonate has a molecular weight of 1146.29 g/mol, XLogP of 3.03, 28 rotatable bonds, 6 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-[4-[(tert-butylamino)methyl]triazol-1-yl]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]hexanoyl]amino]phenyl]methyl [(19S)-19-ethyl-7-hydroxy-8-[2-[methylsulfonyl(propan-2-yl)amino]ethyl]-14,18-dioxo-16,17-dioxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] carbonate is sourced from PubChem (CID 177273800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 177273800 — identifiers, structure, computed properties (public domain)

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