[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-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] (2R)-4-[[(2R)-4-amino-2-(octanoylamino)-4-oxobutanoyl]amino]-2-methylbutanoate

C39H49N5O9 — CID 146388639

About [(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-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] (2R)-4-[[(2R)-4-amino-2-(octanoylamino)-4-oxobutanoyl]amino]-2-methylbutanoate

[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-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] (2R)-4-[[(2R)-4-amino-2-(octanoylamino)-4-oxobutanoyl]amino]-2-methylbutanoate (PubChem CID 146388639) has the molecular formula C39H49N5O9 and a molecular weight of 731.85 g/mol. Its IUPAC name is [(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-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] (2R)-4-[[(2R)-4-amino-2-(octanoylamino)-4-oxobutanoyl]amino]-2-methylbutanoate.

Molecular Properties

• Compound Name: [(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-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] (2R)-4-[[(2R)-4-amino-2-(octanoylamino)-4-oxobutanoyl]amino]-2-methylbutanoate
• PubChem CID: 146388639
• Molecular Formula: C39H49N5O9
• Molecular Weight: 731.85 g/mol
• Exact Mass: 731.35
• IUPAC Name: [(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-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] (2R)-4-[[(2R)-4-amino-2-(octanoylamino)-4-oxobutanoyl]amino]-2-methylbutanoate
• SMILES: CCCCCCCC(=O)N[C@H](CC(N)=O)C(=O)NCC[C@@H](C)C(=O)Oc1ccc2nc3c(c(CC)c2c1)Cn1c-3cc2c(c1=O)COC(=O)[C@]2(O)CC
• InChI: InChI=1S/C39H49N5O9/c1-5-8-9-10-11-12-33(46)42-30(19-32(40)45)35(47)41-16-15-22(4)37(49)53-23-13-14-29-25(17-23)24(6-2)26-20-44-31(34(26)43-29)18-28-27(36(44)48)21-52-38(50)39(28,51)7-3/h13-14,17-18,22,30,51H,5-12,15-16,19-21H2,1-4H3,(H2,40,45)(H,41,47)(H,42,46)/t22-,30-,39+/m1/s1
• InChIKey: HZLSKGHDQAJNRF-OPDLSQGESA-N
• XLogP: 3.41
• TPSA: 209.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.85
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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-14,18-dioxo-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] (2R)-4-[[(2R)-4-amino-2-(octanoylamino)-4-oxobutanoyl]amino]-2-methylbutanoate?

The IUPAC name of [(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-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] (2R)-4-[[(2R)-4-amino-2-(octanoylamino)-4-oxobutanoyl]amino]-2-methylbutanoate (CID 146388639) is [(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-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] (2R)-4-[[(2R)-4-amino-2-(octanoylamino)-4-oxobutanoyl]amino]-2-methylbutanoate.

What is the SMILES notation for [(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-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] (2R)-4-[[(2R)-4-amino-2-(octanoylamino)-4-oxobutanoyl]amino]-2-methylbutanoate?

The canonical SMILES for [(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-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] (2R)-4-[[(2R)-4-amino-2-(octanoylamino)-4-oxobutanoyl]amino]-2-methylbutanoate is CCCCCCCC(=O)N[C@H](CC(N)=O)C(=O)NCC[C@@H](C)C(=O)Oc1ccc2nc3c(c(CC)c2c1)Cn1c-3cc2c(c1=O)COC(=O)[C@]2(O)CC.

What is the InChIKey of [(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-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] (2R)-4-[[(2R)-4-amino-2-(octanoylamino)-4-oxobutanoyl]amino]-2-methylbutanoate?

The InChIKey is HZLSKGHDQAJNRF-OPDLSQGESA-N. The full InChI is InChI=1S/C39H49N5O9/c1-5-8-9-10-11-12-33(46)42-30(19-32(40)45)35(47)41-16-15-22(4)37(49)53-23-13-14-29-25(17-23)24(6-2)26-20-44-31(34(26)43-29)18-28-27(36(44)48)21-52-38(50)39(28,51)7-3/h13-14,17-18,22,30,51H,5-12,15-16,19-21H2,1-4H3,(H2,40,45)(H,41,47)(H,42,46)/t22-,30-,39+/m1/s1.

What are the key properties of [(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-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] (2R)-4-[[(2R)-4-amino-2-(octanoylamino)-4-oxobutanoyl]amino]-2-methylbutanoate?

[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-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] (2R)-4-[[(2R)-4-amino-2-(octanoylamino)-4-oxobutanoyl]amino]-2-methylbutanoate has a molecular weight of 731.85 g/mol, XLogP of 3.41, 17 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-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] (2R)-4-[[(2R)-4-amino-2-(octanoylamino)-4-oxobutanoyl]amino]-2-methylbutanoate is sourced from PubChem (CID 146388639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).