[(19S)-10,19-diethyl-19-hydroxy-18-methylidene-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-[[(2R)-4-amino-2-(octanoylamino)-4-oxobutanoyl]amino]-2,2-dimethylbutanoate

C41H53N5O8 — CID 159547576

About [(19S)-10,19-diethyl-19-hydroxy-18-methylidene-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-[[(2R)-4-amino-2-(octanoylamino)-4-oxobutanoyl]amino]-2,2-dimethylbutanoate

[(19S)-10,19-diethyl-19-hydroxy-18-methylidene-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-[[(2R)-4-amino-2-(octanoylamino)-4-oxobutanoyl]amino]-2,2-dimethylbutanoate (PubChem CID 159547576) has the molecular formula C41H53N5O8 and a molecular weight of 743.90 g/mol. Its IUPAC name is [(19S)-10,19-diethyl-19-hydroxy-18-methylidene-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-[[(2R)-4-amino-2-(octanoylamino)-4-oxobutanoyl]amino]-2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: [(19S)-10,19-diethyl-19-hydroxy-18-methylidene-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-[[(2R)-4-amino-2-(octanoylamino)-4-oxobutanoyl]amino]-2,2-dimethylbutanoate
• PubChem CID: 159547576
• Molecular Formula: C41H53N5O8
• Molecular Weight: 743.90 g/mol
• Exact Mass: 743.39
• IUPAC Name: [(19S)-10,19-diethyl-19-hydroxy-18-methylidene-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-[[(2R)-4-amino-2-(octanoylamino)-4-oxobutanoyl]amino]-2,2-dimethylbutanoate
• SMILES: C=C1OCc2c(cc3n(c2=O)Cc2c-3nc3ccc(OC(=O)C(C)(C)CCNC(=O)[C@@H](CC(N)=O)NC(=O)CCCCCCC)cc3c2CC)[C@@]1(O)CC
• InChI: InChI=1S/C41H53N5O8/c1-7-10-11-12-13-14-35(48)44-32(21-34(42)47)37(49)43-18-17-40(5,6)39(51)54-25-15-16-31-27(19-25)26(8-2)28-22-46-33(36(28)45-31)20-30-29(38(46)50)23-53-24(4)41(30,52)9-3/h15-16,19-20,32,52H,4,7-14,17-18,21-23H2,1-3,5-6H3,(H2,42,47)(H,43,49)(H,44,48)/t32-,41-/m1/s1
• InChIKey: JBSRBBXWNXEORZ-XCHPQAQBSA-N
• XLogP: 4.79
• TPSA: 191.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	743.90
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(19S)-10,19-diethyl-19-hydroxy-18-methylidene-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-[[(2R)-4-amino-2-(octanoylamino)-4-oxobutanoyl]amino]-2,2-dimethylbutanoate?

The IUPAC name of [(19S)-10,19-diethyl-19-hydroxy-18-methylidene-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-[[(2R)-4-amino-2-(octanoylamino)-4-oxobutanoyl]amino]-2,2-dimethylbutanoate (CID 159547576) is [(19S)-10,19-diethyl-19-hydroxy-18-methylidene-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-[[(2R)-4-amino-2-(octanoylamino)-4-oxobutanoyl]amino]-2,2-dimethylbutanoate.

What is the SMILES notation for [(19S)-10,19-diethyl-19-hydroxy-18-methylidene-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-[[(2R)-4-amino-2-(octanoylamino)-4-oxobutanoyl]amino]-2,2-dimethylbutanoate?

The canonical SMILES for [(19S)-10,19-diethyl-19-hydroxy-18-methylidene-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-[[(2R)-4-amino-2-(octanoylamino)-4-oxobutanoyl]amino]-2,2-dimethylbutanoate is C=C1OCc2c(cc3n(c2=O)Cc2c-3nc3ccc(OC(=O)C(C)(C)CCNC(=O)[C@@H](CC(N)=O)NC(=O)CCCCCCC)cc3c2CC)[C@@]1(O)CC.

What is the InChIKey of [(19S)-10,19-diethyl-19-hydroxy-18-methylidene-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-[[(2R)-4-amino-2-(octanoylamino)-4-oxobutanoyl]amino]-2,2-dimethylbutanoate?

The InChIKey is JBSRBBXWNXEORZ-XCHPQAQBSA-N. The full InChI is InChI=1S/C41H53N5O8/c1-7-10-11-12-13-14-35(48)44-32(21-34(42)47)37(49)43-18-17-40(5,6)39(51)54-25-15-16-31-27(19-25)26(8-2)28-22-46-33(36(28)45-31)20-30-29(38(46)50)23-53-24(4)41(30,52)9-3/h15-16,19-20,32,52H,4,7-14,17-18,21-23H2,1-3,5-6H3,(H2,42,47)(H,43,49)(H,44,48)/t32-,41-/m1/s1.

What are the key properties of [(19S)-10,19-diethyl-19-hydroxy-18-methylidene-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-[[(2R)-4-amino-2-(octanoylamino)-4-oxobutanoyl]amino]-2,2-dimethylbutanoate?

[(19S)-10,19-diethyl-19-hydroxy-18-methylidene-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-[[(2R)-4-amino-2-(octanoylamino)-4-oxobutanoyl]amino]-2,2-dimethylbutanoate has a molecular weight of 743.90 g/mol, XLogP of 4.79, 17 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(19S)-10,19-diethyl-19-hydroxy-18-methylidene-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-[[(2R)-4-amino-2-(octanoylamino)-4-oxobutanoyl]amino]-2,2-dimethylbutanoate is sourced from PubChem (CID 159547576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).