[4-[[(2R)-2-[3-(carbamoylamino)propyl]-5-[5-[2-[2-[2-[2-[2-[2-[2-[2-[4-[8-(2-methylsulfanylpyrimidin-5-yl)-3-oxooct-7-ynyl]pyrazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]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

C80H106N10O22S2 — CID 159977159

About [4-[[(2R)-2-[3-(carbamoylamino)propyl]-5-[5-[2-[2-[2-[2-[2-[2-[2-[2-[4-[8-(2-methylsulfanylpyrimidin-5-yl)-3-oxooct-7-ynyl]pyrazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]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-[2-[2-[2-[2-[2-[2-[2-[4-[8-(2-methylsulfanylpyrimidin-5-yl)-3-oxooct-7-ynyl]pyrazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]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 159977159) has the molecular formula C80H106N10O22S2 and a molecular weight of 1623.91 g/mol. Its IUPAC name is [4-[[(2R)-2-[3-(carbamoylamino)propyl]-5-[5-[2-[2-[2-[2-[2-[2-[2-[2-[4-[8-(2-methylsulfanylpyrimidin-5-yl)-3-oxooct-7-ynyl]pyrazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]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-[2-[2-[2-[2-[2-[2-[2-[4-[8-(2-methylsulfanylpyrimidin-5-yl)-3-oxooct-7-ynyl]pyrazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]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: 159977159
• Molecular Formula: C80H106N10O22S2
• Molecular Weight: 1623.91 g/mol
• Exact Mass: 1622.69
• IUPAC Name: [4-[[(2R)-2-[3-(carbamoylamino)propyl]-5-[5-[2-[2-[2-[2-[2-[2-[2-[2-[4-[8-(2-methylsulfanylpyrimidin-5-yl)-3-oxooct-7-ynyl]pyrazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]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)CCCOCCOCCOCCOCCOCCOCCOCCOCCn3cc(CCC(=O)CCCC#Cc4cnc(SC)nc4)cn3)cc2)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2CCN(C(C)C)S(C)(=O)=O
• InChI: InChI=1S/C80H106N10O22S2/c1-6-80(70-47-72-73-68(52-89(72)75(95)69(70)56-110-76(80)96)66(67-18-10-11-19-71(67)87-73)26-28-90(57(2)3)114(5,99)100)112-79(98)111-53-58-20-23-62(24-21-58)86-74(94)61(15-12-27-82-77(81)97)46-65(93)55-109-54-64(92)17-13-30-101-32-34-103-36-38-105-40-42-107-44-45-108-43-41-106-39-37-104-35-33-102-31-29-88-51-60(50-85-88)22-25-63(91)16-9-7-8-14-59-48-83-78(113-4)84-49-59/h10-11,18-21,23-24,47-51,57,61H,6-7,9,12-13,15-17,22,25-46,52-56H2,1-5H3,(H,86,94)(H3,81,82,97)/t61-,80+/m1/s1
• InChIKey: OFHLRAXRUGLPFA-GVBFDDMSSA-N
• XLogP: 7.25
• TPSA: 396.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 29
• Rotatable Bonds: 56
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1623.91
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	29

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-[[(2R)-2-[3-(carbamoylamino)propyl]-5-[5-[2-[2-[2-[2-[2-[2-[2-[2-[4-[8-(2-methylsulfanylpyrimidin-5-yl)-3-oxooct-7-ynyl]pyrazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]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-[2-[2-[2-[2-[2-[2-[2-[4-[8-(2-methylsulfanylpyrimidin-5-yl)-3-oxooct-7-ynyl]pyrazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]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 159977159) is [4-[[(2R)-2-[3-(carbamoylamino)propyl]-5-[5-[2-[2-[2-[2-[2-[2-[2-[2-[4-[8-(2-methylsulfanylpyrimidin-5-yl)-3-oxooct-7-ynyl]pyrazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]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-[2-[2-[2-[2-[2-[2-[2-[4-[8-(2-methylsulfanylpyrimidin-5-yl)-3-oxooct-7-ynyl]pyrazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]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-[2-[2-[2-[2-[2-[2-[2-[4-[8-(2-methylsulfanylpyrimidin-5-yl)-3-oxooct-7-ynyl]pyrazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]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)CCCOCCOCCOCCOCCOCCOCCOCCOCCn3cc(CCC(=O)CCCC#Cc4cnc(SC)nc4)cn3)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-[2-[2-[2-[2-[2-[2-[2-[4-[8-(2-methylsulfanylpyrimidin-5-yl)-3-oxooct-7-ynyl]pyrazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]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 OFHLRAXRUGLPFA-GVBFDDMSSA-N. The full InChI is InChI=1S/C80H106N10O22S2/c1-6-80(70-47-72-73-68(52-89(72)75(95)69(70)56-110-76(80)96)66(67-18-10-11-19-71(67)87-73)26-28-90(57(2)3)114(5,99)100)112-79(98)111-53-58-20-23-62(24-21-58)86-74(94)61(15-12-27-82-77(81)97)46-65(93)55-109-54-64(92)17-13-30-101-32-34-103-36-38-105-40-42-107-44-45-108-43-41-106-39-37-104-35-33-102-31-29-88-51-60(50-85-88)22-25-63(91)16-9-7-8-14-59-48-83-78(113-4)84-49-59/h10-11,18-21,23-24,47-51,57,61H,6-7,9,12-13,15-17,22,25-46,52-56H2,1-5H3,(H,86,94)(H3,81,82,97)/t61-,80+/m1/s1.

What are the key properties of [4-[[(2R)-2-[3-(carbamoylamino)propyl]-5-[5-[2-[2-[2-[2-[2-[2-[2-[2-[4-[8-(2-methylsulfanylpyrimidin-5-yl)-3-oxooct-7-ynyl]pyrazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]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-[2-[2-[2-[2-[2-[2-[2-[4-[8-(2-methylsulfanylpyrimidin-5-yl)-3-oxooct-7-ynyl]pyrazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]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 1623.91 g/mol, XLogP of 7.25, 56 rotatable bonds, 3 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2R)-2-[3-(carbamoylamino)propyl]-5-[5-[2-[2-[2-[2-[2-[2-[2-[2-[4-[8-(2-methylsulfanylpyrimidin-5-yl)-3-oxooct-7-ynyl]pyrazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]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 159977159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).