[(19S)-10,19-diethyl-7-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-19-yl] (2S)-2-[[3-[(2S)-1-(2-aminoacetyl)pyrrolidin-2-yl]oxiran-2-yl]amino]-3-methylbutanoate

C35H41N5O8 — CID 142168325

About [(19S)-10,19-diethyl-7-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-19-yl] (2S)-2-[[3-[(2S)-1-(2-aminoacetyl)pyrrolidin-2-yl]oxiran-2-yl]amino]-3-methylbutanoate

[(19S)-10,19-diethyl-7-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-19-yl] (2S)-2-[[3-[(2S)-1-(2-aminoacetyl)pyrrolidin-2-yl]oxiran-2-yl]amino]-3-methylbutanoate (PubChem CID 142168325) has the molecular formula C35H41N5O8 and a molecular weight of 659.74 g/mol. Its IUPAC name is [(19S)-10,19-diethyl-7-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-19-yl] (2S)-2-[[3-[(2S)-1-(2-aminoacetyl)pyrrolidin-2-yl]oxiran-2-yl]amino]-3-methylbutanoate.

Molecular Properties

• Compound Name: [(19S)-10,19-diethyl-7-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-19-yl] (2S)-2-[[3-[(2S)-1-(2-aminoacetyl)pyrrolidin-2-yl]oxiran-2-yl]amino]-3-methylbutanoate
• PubChem CID: 142168325
• Molecular Formula: C35H41N5O8
• Molecular Weight: 659.74 g/mol
• Exact Mass: 659.30
• IUPAC Name: [(19S)-10,19-diethyl-7-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-19-yl] (2S)-2-[[3-[(2S)-1-(2-aminoacetyl)pyrrolidin-2-yl]oxiran-2-yl]amino]-3-methylbutanoate
• SMILES: CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@@]3(CC)OC(=O)[C@@H](NC1OC1[C@@H]1CCCN1C(=O)CN)C(C)C
• InChI: InChI=1S/C35H41N5O8/c1-5-19-20-12-18(41)9-10-24(20)37-29-21(19)15-40-26(29)13-23-22(32(40)43)16-46-34(45)35(23,6-2)48-33(44)28(17(3)4)38-31-30(47-31)25-8-7-11-39(25)27(42)14-36/h9-10,12-13,17,25,28,30-31,38,41H,5-8,11,14-16,36H2,1-4H3/t25-,28-,30?,31?,35-/m0/s1
• InChIKey: OBDYCXIULGBFGS-CCXOAIDOSA-N
• XLogP: 2.19
• TPSA: 178.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.74
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(19S)-10,19-diethyl-7-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-19-yl] (2S)-2-[[3-[(2S)-1-(2-aminoacetyl)pyrrolidin-2-yl]oxiran-2-yl]amino]-3-methylbutanoate?

The IUPAC name of [(19S)-10,19-diethyl-7-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-19-yl] (2S)-2-[[3-[(2S)-1-(2-aminoacetyl)pyrrolidin-2-yl]oxiran-2-yl]amino]-3-methylbutanoate (CID 142168325) is [(19S)-10,19-diethyl-7-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-19-yl] (2S)-2-[[3-[(2S)-1-(2-aminoacetyl)pyrrolidin-2-yl]oxiran-2-yl]amino]-3-methylbutanoate.

What is the SMILES notation for [(19S)-10,19-diethyl-7-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-19-yl] (2S)-2-[[3-[(2S)-1-(2-aminoacetyl)pyrrolidin-2-yl]oxiran-2-yl]amino]-3-methylbutanoate?

The canonical SMILES for [(19S)-10,19-diethyl-7-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-19-yl] (2S)-2-[[3-[(2S)-1-(2-aminoacetyl)pyrrolidin-2-yl]oxiran-2-yl]amino]-3-methylbutanoate is CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@@]3(CC)OC(=O)[C@@H](NC1OC1[C@@H]1CCCN1C(=O)CN)C(C)C.

What is the InChIKey of [(19S)-10,19-diethyl-7-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-19-yl] (2S)-2-[[3-[(2S)-1-(2-aminoacetyl)pyrrolidin-2-yl]oxiran-2-yl]amino]-3-methylbutanoate?

The InChIKey is OBDYCXIULGBFGS-CCXOAIDOSA-N. The full InChI is InChI=1S/C35H41N5O8/c1-5-19-20-12-18(41)9-10-24(20)37-29-21(19)15-40-26(29)13-23-22(32(40)43)16-46-34(45)35(23,6-2)48-33(44)28(17(3)4)38-31-30(47-31)25-8-7-11-39(25)27(42)14-36/h9-10,12-13,17,25,28,30-31,38,41H,5-8,11,14-16,36H2,1-4H3/t25-,28-,30?,31?,35-/m0/s1.

What are the key properties of [(19S)-10,19-diethyl-7-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-19-yl] (2S)-2-[[3-[(2S)-1-(2-aminoacetyl)pyrrolidin-2-yl]oxiran-2-yl]amino]-3-methylbutanoate?

[(19S)-10,19-diethyl-7-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-19-yl] (2S)-2-[[3-[(2S)-1-(2-aminoacetyl)pyrrolidin-2-yl]oxiran-2-yl]amino]-3-methylbutanoate has a molecular weight of 659.74 g/mol, XLogP of 2.19, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(19S)-10,19-diethyl-7-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-19-yl] (2S)-2-[[3-[(2S)-1-(2-aminoacetyl)pyrrolidin-2-yl]oxiran-2-yl]amino]-3-methylbutanoate is sourced from PubChem (CID 142168325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).