[(19S)-10-[2-[acetyl(propan-2-yl)amino]ethyl]-19-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] [4-[[(2R)-6-amino-2-[3-[5-[(E)-9-(2-methylsulfonylpyrimidin-5-yl)-4-oxonon-8-enoxy]-2-oxopentoxy]-2-oxopropyl]hexanoyl]amino]phenyl]methyl carbonate

C63H77N7O15S — CID 161122798

About [(19S)-10-[2-[acetyl(propan-2-yl)amino]ethyl]-19-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] [4-[[(2R)-6-amino-2-[3-[5-[(E)-9-(2-methylsulfonylpyrimidin-5-yl)-4-oxonon-8-enoxy]-2-oxopentoxy]-2-oxopropyl]hexanoyl]amino]phenyl]methyl carbonate

[(19S)-10-[2-[acetyl(propan-2-yl)amino]ethyl]-19-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] [4-[[(2R)-6-amino-2-[3-[5-[(E)-9-(2-methylsulfonylpyrimidin-5-yl)-4-oxonon-8-enoxy]-2-oxopentoxy]-2-oxopropyl]hexanoyl]amino]phenyl]methyl carbonate (PubChem CID 161122798) has the molecular formula C63H77N7O15S and a molecular weight of 1204.41 g/mol. Its IUPAC name is [(19S)-10-[2-[acetyl(propan-2-yl)amino]ethyl]-19-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] [4-[[(2R)-6-amino-2-[3-[5-[(E)-9-(2-methylsulfonylpyrimidin-5-yl)-4-oxonon-8-enoxy]-2-oxopentoxy]-2-oxopropyl]hexanoyl]amino]phenyl]methyl carbonate.

Molecular Properties

• Compound Name: [(19S)-10-[2-[acetyl(propan-2-yl)amino]ethyl]-19-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] [4-[[(2R)-6-amino-2-[3-[5-[(E)-9-(2-methylsulfonylpyrimidin-5-yl)-4-oxonon-8-enoxy]-2-oxopentoxy]-2-oxopropyl]hexanoyl]amino]phenyl]methyl carbonate
• PubChem CID: 161122798
• Molecular Formula: C63H77N7O15S
• Molecular Weight: 1204.41 g/mol
• Exact Mass: 1203.52
• IUPAC Name: [(19S)-10-[2-[acetyl(propan-2-yl)amino]ethyl]-19-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] [4-[[(2R)-6-amino-2-[3-[5-[(E)-9-(2-methylsulfonylpyrimidin-5-yl)-4-oxonon-8-enoxy]-2-oxopentoxy]-2-oxopropyl]hexanoyl]amino]phenyl]methyl carbonate
• SMILES: CC[C@@]1(OC(=O)OCc2ccc(NC(=O)[C@H](CCCCN)CC(=O)COCC(=O)CCCOCCCC(=O)CCC/C=C/c3cnc(S(C)(=O)=O)nc3)cc2)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2CCN(C(C)=O)C(C)C
• InChI: InChI=1S/C63H77N7O15S/c1-6-63(54-33-56-57-52(36-70(56)59(76)53(54)40-83-60(63)77)50(27-29-69(41(2)3)42(4)71)51-21-10-11-22-55(51)68-57)85-62(78)84-37-43-23-25-46(26-24-43)67-58(75)45(17-12-13-28-64)32-49(74)39-82-38-48(73)20-15-31-81-30-14-19-47(72)18-9-7-8-16-44-34-65-61(66-35-44)86(5,79)80/h8,10-11,16,21-26,33-35,41,45H,6-7,9,12-15,17-20,27-32,36-40,64H2,1-5H3,(H,67,75)/b16-8+/t45-,63+/m1/s1
• InChIKey: UJVBGUNYTKQUPD-KAKXEPPMSA-N
• XLogP: 7.69
• TPSA: 301.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 34
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1204.41
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(19S)-10-[2-[acetyl(propan-2-yl)amino]ethyl]-19-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] [4-[[(2R)-6-amino-2-[3-[5-[(E)-9-(2-methylsulfonylpyrimidin-5-yl)-4-oxonon-8-enoxy]-2-oxopentoxy]-2-oxopropyl]hexanoyl]amino]phenyl]methyl carbonate?

The IUPAC name of [(19S)-10-[2-[acetyl(propan-2-yl)amino]ethyl]-19-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] [4-[[(2R)-6-amino-2-[3-[5-[(E)-9-(2-methylsulfonylpyrimidin-5-yl)-4-oxonon-8-enoxy]-2-oxopentoxy]-2-oxopropyl]hexanoyl]amino]phenyl]methyl carbonate (CID 161122798) is [(19S)-10-[2-[acetyl(propan-2-yl)amino]ethyl]-19-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] [4-[[(2R)-6-amino-2-[3-[5-[(E)-9-(2-methylsulfonylpyrimidin-5-yl)-4-oxonon-8-enoxy]-2-oxopentoxy]-2-oxopropyl]hexanoyl]amino]phenyl]methyl carbonate.

What is the SMILES notation for [(19S)-10-[2-[acetyl(propan-2-yl)amino]ethyl]-19-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] [4-[[(2R)-6-amino-2-[3-[5-[(E)-9-(2-methylsulfonylpyrimidin-5-yl)-4-oxonon-8-enoxy]-2-oxopentoxy]-2-oxopropyl]hexanoyl]amino]phenyl]methyl carbonate?

The canonical SMILES for [(19S)-10-[2-[acetyl(propan-2-yl)amino]ethyl]-19-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] [4-[[(2R)-6-amino-2-[3-[5-[(E)-9-(2-methylsulfonylpyrimidin-5-yl)-4-oxonon-8-enoxy]-2-oxopentoxy]-2-oxopropyl]hexanoyl]amino]phenyl]methyl carbonate is CC[C@@]1(OC(=O)OCc2ccc(NC(=O)[C@H](CCCCN)CC(=O)COCC(=O)CCCOCCCC(=O)CCC/C=C/c3cnc(S(C)(=O)=O)nc3)cc2)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2CCN(C(C)=O)C(C)C.

What is the InChIKey of [(19S)-10-[2-[acetyl(propan-2-yl)amino]ethyl]-19-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] [4-[[(2R)-6-amino-2-[3-[5-[(E)-9-(2-methylsulfonylpyrimidin-5-yl)-4-oxonon-8-enoxy]-2-oxopentoxy]-2-oxopropyl]hexanoyl]amino]phenyl]methyl carbonate?

The InChIKey is UJVBGUNYTKQUPD-KAKXEPPMSA-N. The full InChI is InChI=1S/C63H77N7O15S/c1-6-63(54-33-56-57-52(36-70(56)59(76)53(54)40-83-60(63)77)50(27-29-69(41(2)3)42(4)71)51-21-10-11-22-55(51)68-57)85-62(78)84-37-43-23-25-46(26-24-43)67-58(75)45(17-12-13-28-64)32-49(74)39-82-38-48(73)20-15-31-81-30-14-19-47(72)18-9-7-8-16-44-34-65-61(66-35-44)86(5,79)80/h8,10-11,16,21-26,33-35,41,45H,6-7,9,12-15,17-20,27-32,36-40,64H2,1-5H3,(H,67,75)/b16-8+/t45-,63+/m1/s1.

What are the key properties of [(19S)-10-[2-[acetyl(propan-2-yl)amino]ethyl]-19-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] [4-[[(2R)-6-amino-2-[3-[5-[(E)-9-(2-methylsulfonylpyrimidin-5-yl)-4-oxonon-8-enoxy]-2-oxopentoxy]-2-oxopropyl]hexanoyl]amino]phenyl]methyl carbonate?

[(19S)-10-[2-[acetyl(propan-2-yl)amino]ethyl]-19-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] [4-[[(2R)-6-amino-2-[3-[5-[(E)-9-(2-methylsulfonylpyrimidin-5-yl)-4-oxonon-8-enoxy]-2-oxopentoxy]-2-oxopropyl]hexanoyl]amino]phenyl]methyl carbonate has a molecular weight of 1204.41 g/mol, XLogP of 7.69, 34 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [(19S)-10-[2-[acetyl(propan-2-yl)amino]ethyl]-19-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] [4-[[(2R)-6-amino-2-[3-[5-[(E)-9-(2-methylsulfonylpyrimidin-5-yl)-4-oxonon-8-enoxy]-2-oxopentoxy]-2-oxopropyl]hexanoyl]amino]phenyl]methyl carbonate is sourced from PubChem (CID 161122798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).