1-[4-[[(2S)-5-(carbamoylamino)-2-[[2-[2-[2-[2-[6-(2-methylsulfanylpyrimidin-5-yl)hex-5-ynoylamino]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]pentanoyl]amino]phenyl]ethyl [(19S)-10-[2-[methylsulfonyl(propan-2-yl)amino]ethyl]-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] carbonate

C58H69N11O15S2 — CID 170378373

About 1-[4-[[(2S)-5-(carbamoylamino)-2-[[2-[2-[2-[2-[6-(2-methylsulfanylpyrimidin-5-yl)hex-5-ynoylamino]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]pentanoyl]amino]phenyl]ethyl [(19S)-10-[2-[methylsulfonyl(propan-2-yl)amino]ethyl]-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] carbonate

1-[4-[[(2S)-5-(carbamoylamino)-2-[[2-[2-[2-[2-[6-(2-methylsulfanylpyrimidin-5-yl)hex-5-ynoylamino]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]pentanoyl]amino]phenyl]ethyl [(19S)-10-[2-[methylsulfonyl(propan-2-yl)amino]ethyl]-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] carbonate (PubChem CID 170378373) has the molecular formula C58H69N11O15S2 and a molecular weight of 1224.39 g/mol. Its IUPAC name is 1-[4-[[(2S)-5-(carbamoylamino)-2-[[2-[2-[2-[2-[6-(2-methylsulfanylpyrimidin-5-yl)hex-5-ynoylamino]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]pentanoyl]amino]phenyl]ethyl [(19S)-10-[2-[methylsulfonyl(propan-2-yl)amino]ethyl]-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] carbonate.

Molecular Properties

• Compound Name: 1-[4-[[(2S)-5-(carbamoylamino)-2-[[2-[2-[2-[2-[6-(2-methylsulfanylpyrimidin-5-yl)hex-5-ynoylamino]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]pentanoyl]amino]phenyl]ethyl [(19S)-10-[2-[methylsulfonyl(propan-2-yl)amino]ethyl]-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] carbonate
• PubChem CID: 170378373
• Molecular Formula: C58H69N11O15S2
• Molecular Weight: 1224.39 g/mol
• Exact Mass: 1223.44
• IUPAC Name: 1-[4-[[(2S)-5-(carbamoylamino)-2-[[2-[2-[2-[2-[6-(2-methylsulfanylpyrimidin-5-yl)hex-5-ynoylamino]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]pentanoyl]amino]phenyl]ethyl [(19S)-10-[2-[methylsulfonyl(propan-2-yl)amino]ethyl]-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] carbonate
• SMILES: CSc1ncc(C#CCCCC(=O)NCCOCCNC(=O)COCC(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc2ccc(C(C)OC(=O)O[C@@H]3C(=O)OCc4c3cc3n(c4=O)Cc4c-3nc3ccccc3c4CCN(C(C)C)S(C)(=O)=O)cc2)cn1
• InChI: InChI=1S/C58H69N11O15S2/c1-35(2)69(86(5,78)79)25-21-40-41-13-9-10-14-45(41)67-51-43(40)31-68-47(51)28-42-44(54(68)74)32-82-55(75)52(42)84-58(77)83-36(3)38-17-19-39(20-18-38)65-53(73)46(15-11-22-62-56(59)76)66-50(72)34-81-33-49(71)61-24-27-80-26-23-60-48(70)16-8-6-7-12-37-29-63-57(85-4)64-30-37/h9-10,13-14,17-20,28-30,35-36,46,52H,6,8,11,15-16,21-27,31-34H2,1-5H3,(H,60,70)(H,61,71)(H,65,73)(H,66,72)(H3,59,62,76)/t36?,46-,52-/m0/s1
• InChIKey: PZSLBYHCJVMPTL-WQFUCWJXSA-N
• XLogP: 3.52
• TPSA: 349.86 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 29
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1224.39
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(2S)-5-(carbamoylamino)-2-[[2-[2-[2-[2-[6-(2-methylsulfanylpyrimidin-5-yl)hex-5-ynoylamino]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]pentanoyl]amino]phenyl]ethyl [(19S)-10-[2-[methylsulfonyl(propan-2-yl)amino]ethyl]-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] carbonate?

The IUPAC name of 1-[4-[[(2S)-5-(carbamoylamino)-2-[[2-[2-[2-[2-[6-(2-methylsulfanylpyrimidin-5-yl)hex-5-ynoylamino]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]pentanoyl]amino]phenyl]ethyl [(19S)-10-[2-[methylsulfonyl(propan-2-yl)amino]ethyl]-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] carbonate (CID 170378373) is 1-[4-[[(2S)-5-(carbamoylamino)-2-[[2-[2-[2-[2-[6-(2-methylsulfanylpyrimidin-5-yl)hex-5-ynoylamino]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]pentanoyl]amino]phenyl]ethyl [(19S)-10-[2-[methylsulfonyl(propan-2-yl)amino]ethyl]-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] carbonate.

What is the SMILES notation for 1-[4-[[(2S)-5-(carbamoylamino)-2-[[2-[2-[2-[2-[6-(2-methylsulfanylpyrimidin-5-yl)hex-5-ynoylamino]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]pentanoyl]amino]phenyl]ethyl [(19S)-10-[2-[methylsulfonyl(propan-2-yl)amino]ethyl]-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] carbonate?

The canonical SMILES for 1-[4-[[(2S)-5-(carbamoylamino)-2-[[2-[2-[2-[2-[6-(2-methylsulfanylpyrimidin-5-yl)hex-5-ynoylamino]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]pentanoyl]amino]phenyl]ethyl [(19S)-10-[2-[methylsulfonyl(propan-2-yl)amino]ethyl]-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] carbonate is CSc1ncc(C#CCCCC(=O)NCCOCCNC(=O)COCC(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc2ccc(C(C)OC(=O)O[C@@H]3C(=O)OCc4c3cc3n(c4=O)Cc4c-3nc3ccccc3c4CCN(C(C)C)S(C)(=O)=O)cc2)cn1.

What is the InChIKey of 1-[4-[[(2S)-5-(carbamoylamino)-2-[[2-[2-[2-[2-[6-(2-methylsulfanylpyrimidin-5-yl)hex-5-ynoylamino]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]pentanoyl]amino]phenyl]ethyl [(19S)-10-[2-[methylsulfonyl(propan-2-yl)amino]ethyl]-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] carbonate?

The InChIKey is PZSLBYHCJVMPTL-WQFUCWJXSA-N. The full InChI is InChI=1S/C58H69N11O15S2/c1-35(2)69(86(5,78)79)25-21-40-41-13-9-10-14-45(41)67-51-43(40)31-68-47(51)28-42-44(54(68)74)32-82-55(75)52(42)84-58(77)83-36(3)38-17-19-39(20-18-38)65-53(73)46(15-11-22-62-56(59)76)66-50(72)34-81-33-49(71)61-24-27-80-26-23-60-48(70)16-8-6-7-12-37-29-63-57(85-4)64-30-37/h9-10,13-14,17-20,28-30,35-36,46,52H,6,8,11,15-16,21-27,31-34H2,1-5H3,(H,60,70)(H,61,71)(H,65,73)(H,66,72)(H3,59,62,76)/t36?,46-,52-/m0/s1.

What are the key properties of 1-[4-[[(2S)-5-(carbamoylamino)-2-[[2-[2-[2-[2-[6-(2-methylsulfanylpyrimidin-5-yl)hex-5-ynoylamino]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]pentanoyl]amino]phenyl]ethyl [(19S)-10-[2-[methylsulfonyl(propan-2-yl)amino]ethyl]-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] carbonate?

1-[4-[[(2S)-5-(carbamoylamino)-2-[[2-[2-[2-[2-[6-(2-methylsulfanylpyrimidin-5-yl)hex-5-ynoylamino]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]pentanoyl]amino]phenyl]ethyl [(19S)-10-[2-[methylsulfonyl(propan-2-yl)amino]ethyl]-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] carbonate has a molecular weight of 1224.39 g/mol, XLogP of 3.52, 29 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[(2S)-5-(carbamoylamino)-2-[[2-[2-[2-[2-[6-(2-methylsulfanylpyrimidin-5-yl)hex-5-ynoylamino]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]pentanoyl]amino]phenyl]ethyl [(19S)-10-[2-[methylsulfonyl(propan-2-yl)amino]ethyl]-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] carbonate is sourced from PubChem (CID 170378373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).