[4-[[(2R)-2-[3-(carbamoylamino)propyl]-5-[5-[2-[1-methyl-4-[[6-(2-methylsulfanylpyrimidin-5-yl)hex-5-ynoylamino]methyl]piperidin-1-ium-1-yl]ethoxy]-2-oxopentoxy]-4-oxopentanoyl]amino]phenyl]methyl [(19S)-19-ethyl-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

C68H87N10O15S2+ — CID 159144636

About [4-[[(2R)-2-[3-(carbamoylamino)propyl]-5-[5-[2-[1-methyl-4-[[6-(2-methylsulfanylpyrimidin-5-yl)hex-5-ynoylamino]methyl]piperidin-1-ium-1-yl]ethoxy]-2-oxopentoxy]-4-oxopentanoyl]amino]phenyl]methyl [(19S)-19-ethyl-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-[[(2R)-2-[3-(carbamoylamino)propyl]-5-[5-[2-[1-methyl-4-[[6-(2-methylsulfanylpyrimidin-5-yl)hex-5-ynoylamino]methyl]piperidin-1-ium-1-yl]ethoxy]-2-oxopentoxy]-4-oxopentanoyl]amino]phenyl]methyl [(19S)-19-ethyl-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 159144636) has the molecular formula C68H87N10O15S2+ and a molecular weight of 1348.63 g/mol. Its IUPAC name is [4-[[(2R)-2-[3-(carbamoylamino)propyl]-5-[5-[2-[1-methyl-4-[[6-(2-methylsulfanylpyrimidin-5-yl)hex-5-ynoylamino]methyl]piperidin-1-ium-1-yl]ethoxy]-2-oxopentoxy]-4-oxopentanoyl]amino]phenyl]methyl [(19S)-19-ethyl-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-[[(2R)-2-[3-(carbamoylamino)propyl]-5-[5-[2-[1-methyl-4-[[6-(2-methylsulfanylpyrimidin-5-yl)hex-5-ynoylamino]methyl]piperidin-1-ium-1-yl]ethoxy]-2-oxopentoxy]-4-oxopentanoyl]amino]phenyl]methyl [(19S)-19-ethyl-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: 159144636
• Molecular Formula: C68H87N10O15S2+
• Molecular Weight: 1348.63 g/mol
• Exact Mass: 1347.58
• IUPAC Name: [4-[[(2R)-2-[3-(carbamoylamino)propyl]-5-[5-[2-[1-methyl-4-[[6-(2-methylsulfanylpyrimidin-5-yl)hex-5-ynoylamino]methyl]piperidin-1-ium-1-yl]ethoxy]-2-oxopentoxy]-4-oxopentanoyl]amino]phenyl]methyl [(19S)-19-ethyl-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: CC[C@@]1(OC(=O)OCc2ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)COCC(=O)CCCOCC[N+]3(C)CCC(CNC(=O)CCCC#Cc4cnc(SC)nc4)CC3)cc2)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2CCN(C(C)C)S(C)(=O)=O
• InChI: InChI=1S/C68H86N10O15S2/c1-7-68(57-36-59-61-55(40-76(59)63(83)56(57)44-91-64(68)84)53(54-18-11-12-19-58(54)75-61)25-29-77(45(2)3)95(6,87)88)93-67(86)92-41-47-21-23-50(24-22-47)74-62(82)49(16-13-28-70-65(69)85)35-52(80)43-90-42-51(79)17-14-33-89-34-32-78(4)30-26-46(27-31-78)37-71-60(81)20-10-8-9-15-48-38-72-66(94-5)73-39-48/h11-12,18-19,21-24,36,38-39,45-46,49H,7-8,10,13-14,16-17,20,25-35,37,40-44H2,1-6H3,(H4-,69,70,71,74,81,82,85)/p+1/t46?,49-,68+,78?/m1/s1
• InChIKey: JQRMNEZVNFGBFN-RUFCXSEFSA-O
• XLogP: 6.70
• TPSA: 325.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 34
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1348.63
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[(2R)-2-[3-(carbamoylamino)propyl]-5-[5-[2-[1-methyl-4-[[6-(2-methylsulfanylpyrimidin-5-yl)hex-5-ynoylamino]methyl]piperidin-1-ium-1-yl]ethoxy]-2-oxopentoxy]-4-oxopentanoyl]amino]phenyl]methyl [(19S)-19-ethyl-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-[[(2R)-2-[3-(carbamoylamino)propyl]-5-[5-[2-[1-methyl-4-[[6-(2-methylsulfanylpyrimidin-5-yl)hex-5-ynoylamino]methyl]piperidin-1-ium-1-yl]ethoxy]-2-oxopentoxy]-4-oxopentanoyl]amino]phenyl]methyl [(19S)-19-ethyl-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 159144636) is [4-[[(2R)-2-[3-(carbamoylamino)propyl]-5-[5-[2-[1-methyl-4-[[6-(2-methylsulfanylpyrimidin-5-yl)hex-5-ynoylamino]methyl]piperidin-1-ium-1-yl]ethoxy]-2-oxopentoxy]-4-oxopentanoyl]amino]phenyl]methyl [(19S)-19-ethyl-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-[[(2R)-2-[3-(carbamoylamino)propyl]-5-[5-[2-[1-methyl-4-[[6-(2-methylsulfanylpyrimidin-5-yl)hex-5-ynoylamino]methyl]piperidin-1-ium-1-yl]ethoxy]-2-oxopentoxy]-4-oxopentanoyl]amino]phenyl]methyl [(19S)-19-ethyl-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-[[(2R)-2-[3-(carbamoylamino)propyl]-5-[5-[2-[1-methyl-4-[[6-(2-methylsulfanylpyrimidin-5-yl)hex-5-ynoylamino]methyl]piperidin-1-ium-1-yl]ethoxy]-2-oxopentoxy]-4-oxopentanoyl]amino]phenyl]methyl [(19S)-19-ethyl-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 CC[C@@]1(OC(=O)OCc2ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)COCC(=O)CCCOCC[N+]3(C)CCC(CNC(=O)CCCC#Cc4cnc(SC)nc4)CC3)cc2)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2CCN(C(C)C)S(C)(=O)=O.

What is the InChIKey of [4-[[(2R)-2-[3-(carbamoylamino)propyl]-5-[5-[2-[1-methyl-4-[[6-(2-methylsulfanylpyrimidin-5-yl)hex-5-ynoylamino]methyl]piperidin-1-ium-1-yl]ethoxy]-2-oxopentoxy]-4-oxopentanoyl]amino]phenyl]methyl [(19S)-19-ethyl-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 JQRMNEZVNFGBFN-RUFCXSEFSA-O. The full InChI is InChI=1S/C68H86N10O15S2/c1-7-68(57-36-59-61-55(40-76(59)63(83)56(57)44-91-64(68)84)53(54-18-11-12-19-58(54)75-61)25-29-77(45(2)3)95(6,87)88)93-67(86)92-41-47-21-23-50(24-22-47)74-62(82)49(16-13-28-70-65(69)85)35-52(80)43-90-42-51(79)17-14-33-89-34-32-78(4)30-26-46(27-31-78)37-71-60(81)20-10-8-9-15-48-38-72-66(94-5)73-39-48/h11-12,18-19,21-24,36,38-39,45-46,49H,7-8,10,13-14,16-17,20,25-35,37,40-44H2,1-6H3,(H4-,69,70,71,74,81,82,85)/p+1/t46?,49-,68+,78?/m1/s1.

What are the key properties of [4-[[(2R)-2-[3-(carbamoylamino)propyl]-5-[5-[2-[1-methyl-4-[[6-(2-methylsulfanylpyrimidin-5-yl)hex-5-ynoylamino]methyl]piperidin-1-ium-1-yl]ethoxy]-2-oxopentoxy]-4-oxopentanoyl]amino]phenyl]methyl [(19S)-19-ethyl-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-[[(2R)-2-[3-(carbamoylamino)propyl]-5-[5-[2-[1-methyl-4-[[6-(2-methylsulfanylpyrimidin-5-yl)hex-5-ynoylamino]methyl]piperidin-1-ium-1-yl]ethoxy]-2-oxopentoxy]-4-oxopentanoyl]amino]phenyl]methyl [(19S)-19-ethyl-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 1348.63 g/mol, XLogP of 6.70, 34 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2R)-2-[3-(carbamoylamino)propyl]-5-[5-[2-[1-methyl-4-[[6-(2-methylsulfanylpyrimidin-5-yl)hex-5-ynoylamino]methyl]piperidin-1-ium-1-yl]ethoxy]-2-oxopentoxy]-4-oxopentanoyl]amino]phenyl]methyl [(19S)-19-ethyl-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 159144636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).