[4-[[(2R)-6-amino-2-[3-[5-[2-[4-[[4-[(2-methylsulfanylpyrimidine-5-carbonyl)amino]butanoylamino]methyl]triazol-1-yl]ethoxy]-2-oxopentoxy]-2-oxopropyl]hexanoyl]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

C63H78N12O15S2 — CID 159877548

About [4-[[(2R)-6-amino-2-[3-[5-[2-[4-[[4-[(2-methylsulfanylpyrimidine-5-carbonyl)amino]butanoylamino]methyl]triazol-1-yl]ethoxy]-2-oxopentoxy]-2-oxopropyl]hexanoyl]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)-6-amino-2-[3-[5-[2-[4-[[4-[(2-methylsulfanylpyrimidine-5-carbonyl)amino]butanoylamino]methyl]triazol-1-yl]ethoxy]-2-oxopentoxy]-2-oxopropyl]hexanoyl]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 159877548) has the molecular formula C63H78N12O15S2 and a molecular weight of 1307.52 g/mol. Its IUPAC name is [4-[[(2R)-6-amino-2-[3-[5-[2-[4-[[4-[(2-methylsulfanylpyrimidine-5-carbonyl)amino]butanoylamino]methyl]triazol-1-yl]ethoxy]-2-oxopentoxy]-2-oxopropyl]hexanoyl]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)-6-amino-2-[3-[5-[2-[4-[[4-[(2-methylsulfanylpyrimidine-5-carbonyl)amino]butanoylamino]methyl]triazol-1-yl]ethoxy]-2-oxopentoxy]-2-oxopropyl]hexanoyl]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: 159877548
• Molecular Formula: C63H78N12O15S2
• Molecular Weight: 1307.52 g/mol
• Exact Mass: 1306.52
• IUPAC Name: [4-[[(2R)-6-amino-2-[3-[5-[2-[4-[[4-[(2-methylsulfanylpyrimidine-5-carbonyl)amino]butanoylamino]methyl]triazol-1-yl]ethoxy]-2-oxopentoxy]-2-oxopropyl]hexanoyl]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](CCCCN)CC(=O)COCC(=O)CCCOCCn3cc(CNC(=O)CCCNC(=O)c4cnc(SC)nc4)nn3)cc2)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2CCN(C(C)C)S(C)(=O)=O
• InChI: InChI=1S/C63H78N12O15S2/c1-6-63(52-30-54-56-50(35-74(54)59(81)51(52)39-88-60(63)82)48(49-15-7-8-16-53(49)70-56)22-25-75(40(2)3)92(5,84)85)90-62(83)89-36-41-18-20-44(21-19-41)69-58(80)42(13-9-10-23-64)29-47(77)38-87-37-46(76)14-12-27-86-28-26-73-34-45(71-72-73)33-66-55(78)17-11-24-65-57(79)43-31-67-61(91-4)68-32-43/h7-8,15-16,18-21,30-32,34,40,42H,6,9-14,17,22-29,33,35-39,64H2,1-5H3,(H,65,79)(H,66,78)(H,69,80)/t42-,63+/m1/s1
• InChIKey: VCLAJJGUAGXZMR-LAVIKPLBSA-N
• XLogP: 5.31
• TPSA: 356.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 24
• Rotatable Bonds: 36
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1307.52
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[(2R)-6-amino-2-[3-[5-[2-[4-[[4-[(2-methylsulfanylpyrimidine-5-carbonyl)amino]butanoylamino]methyl]triazol-1-yl]ethoxy]-2-oxopentoxy]-2-oxopropyl]hexanoyl]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)-6-amino-2-[3-[5-[2-[4-[[4-[(2-methylsulfanylpyrimidine-5-carbonyl)amino]butanoylamino]methyl]triazol-1-yl]ethoxy]-2-oxopentoxy]-2-oxopropyl]hexanoyl]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 159877548) is [4-[[(2R)-6-amino-2-[3-[5-[2-[4-[[4-[(2-methylsulfanylpyrimidine-5-carbonyl)amino]butanoylamino]methyl]triazol-1-yl]ethoxy]-2-oxopentoxy]-2-oxopropyl]hexanoyl]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)-6-amino-2-[3-[5-[2-[4-[[4-[(2-methylsulfanylpyrimidine-5-carbonyl)amino]butanoylamino]methyl]triazol-1-yl]ethoxy]-2-oxopentoxy]-2-oxopropyl]hexanoyl]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)-6-amino-2-[3-[5-[2-[4-[[4-[(2-methylsulfanylpyrimidine-5-carbonyl)amino]butanoylamino]methyl]triazol-1-yl]ethoxy]-2-oxopentoxy]-2-oxopropyl]hexanoyl]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](CCCCN)CC(=O)COCC(=O)CCCOCCn3cc(CNC(=O)CCCNC(=O)c4cnc(SC)nc4)nn3)cc2)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2CCN(C(C)C)S(C)(=O)=O.

What is the InChIKey of [4-[[(2R)-6-amino-2-[3-[5-[2-[4-[[4-[(2-methylsulfanylpyrimidine-5-carbonyl)amino]butanoylamino]methyl]triazol-1-yl]ethoxy]-2-oxopentoxy]-2-oxopropyl]hexanoyl]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 VCLAJJGUAGXZMR-LAVIKPLBSA-N. The full InChI is InChI=1S/C63H78N12O15S2/c1-6-63(52-30-54-56-50(35-74(54)59(81)51(52)39-88-60(63)82)48(49-15-7-8-16-53(49)70-56)22-25-75(40(2)3)92(5,84)85)90-62(83)89-36-41-18-20-44(21-19-41)69-58(80)42(13-9-10-23-64)29-47(77)38-87-37-46(76)14-12-27-86-28-26-73-34-45(71-72-73)33-66-55(78)17-11-24-65-57(79)43-31-67-61(91-4)68-32-43/h7-8,15-16,18-21,30-32,34,40,42H,6,9-14,17,22-29,33,35-39,64H2,1-5H3,(H,65,79)(H,66,78)(H,69,80)/t42-,63+/m1/s1.

What are the key properties of [4-[[(2R)-6-amino-2-[3-[5-[2-[4-[[4-[(2-methylsulfanylpyrimidine-5-carbonyl)amino]butanoylamino]methyl]triazol-1-yl]ethoxy]-2-oxopentoxy]-2-oxopropyl]hexanoyl]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)-6-amino-2-[3-[5-[2-[4-[[4-[(2-methylsulfanylpyrimidine-5-carbonyl)amino]butanoylamino]methyl]triazol-1-yl]ethoxy]-2-oxopentoxy]-2-oxopropyl]hexanoyl]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 1307.52 g/mol, XLogP of 5.31, 36 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2R)-6-amino-2-[3-[5-[2-[4-[[4-[(2-methylsulfanylpyrimidine-5-carbonyl)amino]butanoylamino]methyl]triazol-1-yl]ethoxy]-2-oxopentoxy]-2-oxopropyl]hexanoyl]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 159877548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).