[(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] 2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoate

C35H41N5O7 — CID 142168332

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] 2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoate

[(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] 2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoate (PubChem CID 142168332) has the molecular formula C35H41N5O7 and a molecular weight of 643.74 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] 2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoate.

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] 2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoate
• PubChem CID: 142168332
• Molecular Formula: C35H41N5O7
• Molecular Weight: 643.74 g/mol
• Exact Mass: 643.30
• 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] 2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoate
• SMILES: C=C1OCc2c(cc3n(c2=O)Cc2c-3nc3ccc(OC(=O)C(NC(=O)[C@@H]4CCCN4C(=O)CN)C(C)C)cc3c2CC)[C@@]1(O)CC
• InChI: InChI=1S/C35H41N5O7/c1-6-21-22-13-20(47-34(44)30(18(3)4)38-32(42)27-9-8-12-39(27)29(41)15-36)10-11-26(22)37-31-23(21)16-40-28(31)14-25-24(33(40)43)17-46-19(5)35(25,45)7-2/h10-11,13-14,18,27,30,45H,5-9,12,15-17,36H2,1-4H3,(H,38,42)/t27-,30?,35+/m0/s1
• InChIKey: NQZNYOCCYKEBAY-KGBVVYIQSA-N
• XLogP: 2.62
• TPSA: 166.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	643.74
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'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] 2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoate?

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] 2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoate (CID 142168332) 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] 2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoate.

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] 2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoate?

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] 2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoate is C=C1OCc2c(cc3n(c2=O)Cc2c-3nc3ccc(OC(=O)C(NC(=O)[C@@H]4CCCN4C(=O)CN)C(C)C)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] 2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoate?

The InChIKey is NQZNYOCCYKEBAY-KGBVVYIQSA-N. The full InChI is InChI=1S/C35H41N5O7/c1-6-21-22-13-20(47-34(44)30(18(3)4)38-32(42)27-9-8-12-39(27)29(41)15-36)10-11-26(22)37-31-23(21)16-40-28(31)14-25-24(33(40)43)17-46-19(5)35(25,45)7-2/h10-11,13-14,18,27,30,45H,5-9,12,15-17,36H2,1-4H3,(H,38,42)/t27-,30?,35+/m0/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] 2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoate?

[(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] 2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoate has a molecular weight of 643.74 g/mol, XLogP of 2.62, 8 rotatable bonds, 3 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] 2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoate is sourced from PubChem (CID 142168332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).