[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]methyl [(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

C57H67N11O15S2 — CID 170378188

About [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]methyl [(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

[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]methyl [(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 170378188) has the molecular formula C57H67N11O15S2 and a molecular weight of 1210.36 g/mol. Its IUPAC name is [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]methyl [(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: [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]methyl [(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: 170378188
• Molecular Formula: C57H67N11O15S2
• Molecular Weight: 1210.36 g/mol
• Exact Mass: 1209.43
• IUPAC Name: [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]methyl [(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(COC(=O)O[C@@H]3C(=O)OCc4c3cc3n(c4=O)Cc4c-3nc3ccccc3c4CCN(C(C)C)S(C)(=O)=O)cc2)cn1
• InChI: InChI=1S/C57H67N11O15S2/c1-35(2)68(85(4,77)78)24-20-39-40-12-8-9-13-44(40)66-50-42(39)30-67-46(50)27-41-43(53(67)73)32-81-54(74)51(41)83-57(76)82-31-36-16-18-38(19-17-36)64-52(72)45(14-10-21-61-55(58)75)65-49(71)34-80-33-48(70)60-23-26-79-25-22-59-47(69)15-7-5-6-11-37-28-62-56(84-3)63-29-37/h8-9,12-13,16-19,27-29,35,45,51H,5,7,10,14-15,20-26,30-34H2,1-4H3,(H,59,69)(H,60,70)(H,64,72)(H,65,71)(H3,58,61,75)/t45-,51-/m0/s1
• InChIKey: VOSBPYFFRHDNIQ-OUBUFZLKSA-N
• XLogP: 2.96
• TPSA: 349.86 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 29
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1210.36
LogP ≤ 5	2.96
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 [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]methyl [(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 [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]methyl [(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 170378188) is [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]methyl [(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 [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]methyl [(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 [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]methyl [(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(COC(=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 [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]methyl [(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 VOSBPYFFRHDNIQ-OUBUFZLKSA-N. The full InChI is InChI=1S/C57H67N11O15S2/c1-35(2)68(85(4,77)78)24-20-39-40-12-8-9-13-44(40)66-50-42(39)30-67-46(50)27-41-43(53(67)73)32-81-54(74)51(41)83-57(76)82-31-36-16-18-38(19-17-36)64-52(72)45(14-10-21-61-55(58)75)65-49(71)34-80-33-48(70)60-23-26-79-25-22-59-47(69)15-7-5-6-11-37-28-62-56(84-3)63-29-37/h8-9,12-13,16-19,27-29,35,45,51H,5,7,10,14-15,20-26,30-34H2,1-4H3,(H,59,69)(H,60,70)(H,64,72)(H,65,71)(H3,58,61,75)/t45-,51-/m0/s1.

What are the key properties of [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]methyl [(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?

[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]methyl [(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 1210.36 g/mol, XLogP of 2.96, 29 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [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]methyl [(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 170378188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).