[4-[[(2S)-6-amino-2-[[2-[2-[[1-[1-[amino-[(Z)-2-amino-3-[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]prop-1-enyl]amino]-2-methylpropan-2-yl]oxy-2-methylpropan-2-yl]amino]-2-oxoethoxy]acetyl]amino]hexanoyl]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

C64H83N13O16S2 — CID 175610377

About [4-[[(2S)-6-amino-2-[[2-[2-[[1-[1-[amino-[(Z)-2-amino-3-[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]prop-1-enyl]amino]-2-methylpropan-2-yl]oxy-2-methylpropan-2-yl]amino]-2-oxoethoxy]acetyl]amino]hexanoyl]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)-6-amino-2-[[2-[2-[[1-[1-[amino-[(Z)-2-amino-3-[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]prop-1-enyl]amino]-2-methylpropan-2-yl]oxy-2-methylpropan-2-yl]amino]-2-oxoethoxy]acetyl]amino]hexanoyl]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 175610377) has the molecular formula C64H83N13O16S2 and a molecular weight of 1354.58 g/mol. Its IUPAC name is [4-[[(2S)-6-amino-2-[[2-[2-[[1-[1-[amino-[(Z)-2-amino-3-[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]prop-1-enyl]amino]-2-methylpropan-2-yl]oxy-2-methylpropan-2-yl]amino]-2-oxoethoxy]acetyl]amino]hexanoyl]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)-6-amino-2-[[2-[2-[[1-[1-[amino-[(Z)-2-amino-3-[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]prop-1-enyl]amino]-2-methylpropan-2-yl]oxy-2-methylpropan-2-yl]amino]-2-oxoethoxy]acetyl]amino]hexanoyl]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: 175610377
• Molecular Formula: C64H83N13O16S2
• Molecular Weight: 1354.58 g/mol
• Exact Mass: 1353.55
• IUPAC Name: [4-[[(2S)-6-amino-2-[[2-[2-[[1-[1-[amino-[(Z)-2-amino-3-[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]prop-1-enyl]amino]-2-methylpropan-2-yl]oxy-2-methylpropan-2-yl]amino]-2-oxoethoxy]acetyl]amino]hexanoyl]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: CC(C)N(CCc1c2c(nc3ccccc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@H]3OC(=O)OCc1ccc(NC(=O)[C@H](CCCCN)NC(=O)COCC(=O)NC(C)(C)COC(C)(C)CN(N)/C=C(\N)CNC(=O)CCCC#Cc2cnc(S(C)(=O)=O)nc2)cc1)S(C)(=O)=O
• InChI: InChI=1S/C64H83N13O16S2/c1-40(2)77(95(8,87)88)27-25-45-46-17-12-13-18-50(46)73-56-48(45)33-76-52(56)28-47-49(59(76)82)35-90-60(83)57(47)93-62(84)91-34-41-21-23-44(24-22-41)71-58(81)51(19-14-15-26-65)72-54(79)36-89-37-55(80)74-63(3,4)39-92-64(5,6)38-75(67)32-43(66)31-68-53(78)20-11-9-10-16-42-29-69-61(70-30-42)94(7,85)86/h12-13,17-18,21-24,28-30,32,40,51,57H,9,11,14-15,19-20,25-27,31,33-39,65-67H2,1-8H3,(H,68,78)(H,71,81)(H,72,79)(H,74,80)/b43-32-/t51-,57-/m0/s1
• InChIKey: HPZDVPIPTGZMPO-KQTNESEFSA-N
• XLogP: 2.86
• TPSA: 410.18 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 24
• Rotatable Bonds: 32
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1354.58
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-6-amino-2-[[2-[2-[[1-[1-[amino-[(Z)-2-amino-3-[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]prop-1-enyl]amino]-2-methylpropan-2-yl]oxy-2-methylpropan-2-yl]amino]-2-oxoethoxy]acetyl]amino]hexanoyl]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)-6-amino-2-[[2-[2-[[1-[1-[amino-[(Z)-2-amino-3-[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]prop-1-enyl]amino]-2-methylpropan-2-yl]oxy-2-methylpropan-2-yl]amino]-2-oxoethoxy]acetyl]amino]hexanoyl]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 175610377) is [4-[[(2S)-6-amino-2-[[2-[2-[[1-[1-[amino-[(Z)-2-amino-3-[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]prop-1-enyl]amino]-2-methylpropan-2-yl]oxy-2-methylpropan-2-yl]amino]-2-oxoethoxy]acetyl]amino]hexanoyl]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)-6-amino-2-[[2-[2-[[1-[1-[amino-[(Z)-2-amino-3-[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]prop-1-enyl]amino]-2-methylpropan-2-yl]oxy-2-methylpropan-2-yl]amino]-2-oxoethoxy]acetyl]amino]hexanoyl]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)-6-amino-2-[[2-[2-[[1-[1-[amino-[(Z)-2-amino-3-[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]prop-1-enyl]amino]-2-methylpropan-2-yl]oxy-2-methylpropan-2-yl]amino]-2-oxoethoxy]acetyl]amino]hexanoyl]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 CC(C)N(CCc1c2c(nc3ccccc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@H]3OC(=O)OCc1ccc(NC(=O)[C@H](CCCCN)NC(=O)COCC(=O)NC(C)(C)COC(C)(C)CN(N)/C=C(\N)CNC(=O)CCCC#Cc2cnc(S(C)(=O)=O)nc2)cc1)S(C)(=O)=O.

What is the InChIKey of [4-[[(2S)-6-amino-2-[[2-[2-[[1-[1-[amino-[(Z)-2-amino-3-[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]prop-1-enyl]amino]-2-methylpropan-2-yl]oxy-2-methylpropan-2-yl]amino]-2-oxoethoxy]acetyl]amino]hexanoyl]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 HPZDVPIPTGZMPO-KQTNESEFSA-N. The full InChI is InChI=1S/C64H83N13O16S2/c1-40(2)77(95(8,87)88)27-25-45-46-17-12-13-18-50(46)73-56-48(45)33-76-52(56)28-47-49(59(76)82)35-90-60(83)57(47)93-62(84)91-34-41-21-23-44(24-22-41)71-58(81)51(19-14-15-26-65)72-54(79)36-89-37-55(80)74-63(3,4)39-92-64(5,6)38-75(67)32-43(66)31-68-53(78)20-11-9-10-16-42-29-69-61(70-30-42)94(7,85)86/h12-13,17-18,21-24,28-30,32,40,51,57H,9,11,14-15,19-20,25-27,31,33-39,65-67H2,1-8H3,(H,68,78)(H,71,81)(H,72,79)(H,74,80)/b43-32-/t51-,57-/m0/s1.

What are the key properties of [4-[[(2S)-6-amino-2-[[2-[2-[[1-[1-[amino-[(Z)-2-amino-3-[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]prop-1-enyl]amino]-2-methylpropan-2-yl]oxy-2-methylpropan-2-yl]amino]-2-oxoethoxy]acetyl]amino]hexanoyl]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)-6-amino-2-[[2-[2-[[1-[1-[amino-[(Z)-2-amino-3-[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]prop-1-enyl]amino]-2-methylpropan-2-yl]oxy-2-methylpropan-2-yl]amino]-2-oxoethoxy]acetyl]amino]hexanoyl]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 1354.58 g/mol, XLogP of 2.86, 32 rotatable bonds, 7 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-6-amino-2-[[2-[2-[[1-[1-[amino-[(Z)-2-amino-3-[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]prop-1-enyl]amino]-2-methylpropan-2-yl]oxy-2-methylpropan-2-yl]amino]-2-oxoethoxy]acetyl]amino]hexanoyl]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 175610377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).