1-[4-[[(2S)-5-(carbamoylamino)-2-[[2-[2-[[3-[3-[6-[2-[(E)-ethylidene(methyl)-λ4-sulfanyl]pyrimidin-5-yl]hex-5-ynoylamino]-2-methylpropoxy]-2-methylpropyl]amino]-2-oxoethoxy]acetyl]amino]pentanoyl]amino]phenyl]ethyl [(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

C66H85N11O15S2 — CID 155257886

About 1-[4-[[(2S)-5-(carbamoylamino)-2-[[2-[2-[[3-[3-[6-[2-[(E)-ethylidene(methyl)-λ4-sulfanyl]pyrimidin-5-yl]hex-5-ynoylamino]-2-methylpropoxy]-2-methylpropyl]amino]-2-oxoethoxy]acetyl]amino]pentanoyl]amino]phenyl]ethyl [(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

1-[4-[[(2S)-5-(carbamoylamino)-2-[[2-[2-[[3-[3-[6-[2-[(E)-ethylidene(methyl)-λ4-sulfanyl]pyrimidin-5-yl]hex-5-ynoylamino]-2-methylpropoxy]-2-methylpropyl]amino]-2-oxoethoxy]acetyl]amino]pentanoyl]amino]phenyl]ethyl [(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 155257886) has the molecular formula C66H85N11O15S2 and a molecular weight of 1336.60 g/mol. Its IUPAC name is 1-[4-[[(2S)-5-(carbamoylamino)-2-[[2-[2-[[3-[3-[6-[2-[(E)-ethylidene(methyl)-λ4-sulfanyl]pyrimidin-5-yl]hex-5-ynoylamino]-2-methylpropoxy]-2-methylpropyl]amino]-2-oxoethoxy]acetyl]amino]pentanoyl]amino]phenyl]ethyl [(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: 1-[4-[[(2S)-5-(carbamoylamino)-2-[[2-[2-[[3-[3-[6-[2-[(E)-ethylidene(methyl)-λ4-sulfanyl]pyrimidin-5-yl]hex-5-ynoylamino]-2-methylpropoxy]-2-methylpropyl]amino]-2-oxoethoxy]acetyl]amino]pentanoyl]amino]phenyl]ethyl [(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: 155257886
• Molecular Formula: C66H85N11O15S2
• Molecular Weight: 1336.60 g/mol
• Exact Mass: 1335.57
• IUPAC Name: 1-[4-[[(2S)-5-(carbamoylamino)-2-[[2-[2-[[3-[3-[6-[2-[(E)-ethylidene(methyl)-λ4-sulfanyl]pyrimidin-5-yl]hex-5-ynoylamino]-2-methylpropoxy]-2-methylpropyl]amino]-2-oxoethoxy]acetyl]amino]pentanoyl]amino]phenyl]ethyl [(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: C/C=S(\C)c1ncc(C#CCCCC(=O)NCC(C)COCC(C)CNC(=O)COCC(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc2ccc(C(C)OC(=O)O[C@]3(CC)C(=O)OCc4c3cc3n(c4=O)Cc4c-3nc3ccccc3c4CCN(C(C)C)S(C)(=O)=O)cc2)cn1
• InChI: InChI=1S/C66H85N11O15S2/c1-10-66(52-30-55-59-50(35-76(55)61(82)51(52)38-90-62(66)83)48(49-19-15-16-20-53(49)75-59)27-29-77(41(3)4)94(9,86)87)92-65(85)91-44(7)46-23-25-47(26-24-46)73-60(81)54(21-17-28-68-63(67)84)74-58(80)40-89-39-57(79)70-32-43(6)37-88-36-42(5)31-69-56(78)22-14-12-13-18-45-33-71-64(72-34-45)93(8)11-2/h11,15-16,19-20,23-26,30,33-34,41-44,54H,10,12,14,17,21-22,27-29,31-32,35-40H2,1-9H3,(H,69,78)(H,70,79)(H,73,81)(H,74,80)(H3,67,68,84)/t42?,43?,44?,54-,66-,93?/m0/s1
• InChIKey: YMTSJLKAVJOBEG-KCQZHDERSA-N
• XLogP: 5.72
• TPSA: 349.86 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 32
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1336.60
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', '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-[[3-[3-[6-[2-[(E)-ethylidene(methyl)-λ4-sulfanyl]pyrimidin-5-yl]hex-5-ynoylamino]-2-methylpropoxy]-2-methylpropyl]amino]-2-oxoethoxy]acetyl]amino]pentanoyl]amino]phenyl]ethyl [(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 1-[4-[[(2S)-5-(carbamoylamino)-2-[[2-[2-[[3-[3-[6-[2-[(E)-ethylidene(methyl)-λ4-sulfanyl]pyrimidin-5-yl]hex-5-ynoylamino]-2-methylpropoxy]-2-methylpropyl]amino]-2-oxoethoxy]acetyl]amino]pentanoyl]amino]phenyl]ethyl [(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 155257886) is 1-[4-[[(2S)-5-(carbamoylamino)-2-[[2-[2-[[3-[3-[6-[2-[(E)-ethylidene(methyl)-λ4-sulfanyl]pyrimidin-5-yl]hex-5-ynoylamino]-2-methylpropoxy]-2-methylpropyl]amino]-2-oxoethoxy]acetyl]amino]pentanoyl]amino]phenyl]ethyl [(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 1-[4-[[(2S)-5-(carbamoylamino)-2-[[2-[2-[[3-[3-[6-[2-[(E)-ethylidene(methyl)-λ4-sulfanyl]pyrimidin-5-yl]hex-5-ynoylamino]-2-methylpropoxy]-2-methylpropyl]amino]-2-oxoethoxy]acetyl]amino]pentanoyl]amino]phenyl]ethyl [(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 1-[4-[[(2S)-5-(carbamoylamino)-2-[[2-[2-[[3-[3-[6-[2-[(E)-ethylidene(methyl)-λ4-sulfanyl]pyrimidin-5-yl]hex-5-ynoylamino]-2-methylpropoxy]-2-methylpropyl]amino]-2-oxoethoxy]acetyl]amino]pentanoyl]amino]phenyl]ethyl [(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 C/C=S(\C)c1ncc(C#CCCCC(=O)NCC(C)COCC(C)CNC(=O)COCC(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc2ccc(C(C)OC(=O)O[C@]3(CC)C(=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-[[3-[3-[6-[2-[(E)-ethylidene(methyl)-λ4-sulfanyl]pyrimidin-5-yl]hex-5-ynoylamino]-2-methylpropoxy]-2-methylpropyl]amino]-2-oxoethoxy]acetyl]amino]pentanoyl]amino]phenyl]ethyl [(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 YMTSJLKAVJOBEG-KCQZHDERSA-N. The full InChI is InChI=1S/C66H85N11O15S2/c1-10-66(52-30-55-59-50(35-76(55)61(82)51(52)38-90-62(66)83)48(49-19-15-16-20-53(49)75-59)27-29-77(41(3)4)94(9,86)87)92-65(85)91-44(7)46-23-25-47(26-24-46)73-60(81)54(21-17-28-68-63(67)84)74-58(80)40-89-39-57(79)70-32-43(6)37-88-36-42(5)31-69-56(78)22-14-12-13-18-45-33-71-64(72-34-45)93(8)11-2/h11,15-16,19-20,23-26,30,33-34,41-44,54H,10,12,14,17,21-22,27-29,31-32,35-40H2,1-9H3,(H,69,78)(H,70,79)(H,73,81)(H,74,80)(H3,67,68,84)/t42?,43?,44?,54-,66-,93?/m0/s1.

What are the key properties of 1-[4-[[(2S)-5-(carbamoylamino)-2-[[2-[2-[[3-[3-[6-[2-[(E)-ethylidene(methyl)-λ4-sulfanyl]pyrimidin-5-yl]hex-5-ynoylamino]-2-methylpropoxy]-2-methylpropyl]amino]-2-oxoethoxy]acetyl]amino]pentanoyl]amino]phenyl]ethyl [(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?

1-[4-[[(2S)-5-(carbamoylamino)-2-[[2-[2-[[3-[3-[6-[2-[(E)-ethylidene(methyl)-λ4-sulfanyl]pyrimidin-5-yl]hex-5-ynoylamino]-2-methylpropoxy]-2-methylpropyl]amino]-2-oxoethoxy]acetyl]amino]pentanoyl]amino]phenyl]ethyl [(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 1336.60 g/mol, XLogP of 5.72, 32 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[(2S)-5-(carbamoylamino)-2-[[2-[2-[[3-[3-[6-[2-[(E)-ethylidene(methyl)-λ4-sulfanyl]pyrimidin-5-yl]hex-5-ynoylamino]-2-methylpropoxy]-2-methylpropyl]amino]-2-oxoethoxy]acetyl]amino]pentanoyl]amino]phenyl]ethyl [(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 155257886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).