[(5S)-5-ethyl-6,10-dioxo-7-oxa-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),13,15,17,19-heptaen-5-yl] (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C29H30N2O7 — CID 11249380

IUPAC[(5S)-5-ethyl-6,10-dioxo-7-oxa-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),13,15,17,19-heptaen-5-yl] (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC[C@@]1(OC(=O)[C@@H](C)NC(=O)OC(C)(C)C)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3cc2-1
InChIInChI=1S/C29H30N2O7/c1-6-29(37-25(33)16(2)30-27(35)38-28(3,4)5)22-13-23-20-12-18-10-8-7-9-17(18)11-19(20)14-31(23)24(32)21(22)15-36-26(29)34/h7-13,16H,6,14-15H2,1-5H3,(H,30,35)/t16-,29+/m1/s1
InChIKeyIYTDGJQDBLNACA-BCOMRZATSA-N
MW518.57 g/mol
LogP4.15
Rot. Bonds4

About [(5S)-5-ethyl-6,10-dioxo-7-oxa-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),13,15,17,19-heptaen-5-yl] (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

[(5S)-5-ethyl-6,10-dioxo-7-oxa-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),13,15,17,19-heptaen-5-yl] (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 11249380) has the molecular formula C29H30N2O7 and a molecular weight of 518.57 g/mol. Its IUPAC name is [(5S)-5-ethyl-6,10-dioxo-7-oxa-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),13,15,17,19-heptaen-5-yl] (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Name[(5S)-5-ethyl-6,10-dioxo-7-oxa-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),13,15,17,19-heptaen-5-yl] (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID11249380
Molecular FormulaC29H30N2O7
Molecular Weight518.57 g/mol
Exact Mass518.21
IUPAC Name[(5S)-5-ethyl-6,10-dioxo-7-oxa-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),13,15,17,19-heptaen-5-yl] (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC[C@@]1(OC(=O)[C@@H](C)NC(=O)OC(C)(C)C)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3cc2-1
InChIInChI=1S/C29H30N2O7/c1-6-29(37-25(33)16(2)30-27(35)38-28(3,4)5)22-13-23-20-12-18-10-8-7-9-17(18)11-19(20)14-31(23)24(32)21(22)15-36-26(29)34/h7-13,16H,6,14-15H2,1-5H3,(H,30,35)/t16-,29+/m1/s1
InChIKeyIYTDGJQDBLNACA-BCOMRZATSA-N
XLogP4.15
TPSA112.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.57
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(5S)-5-ethyl-6,10-dioxo-7-oxa-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),13,15,17,19-heptaen-5-yl] (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate with MolForge

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Related Compounds

[(5S)-5-ethyl-6,10-dioxo-7-oxa-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),13,15,17,19-heptaen-5-yl] 2-[[2-[[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]acetyl]amino]acetate
CID 58326116
[(19S)-19-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] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 58960529
4-O-tert-butyl 1-O-[(19S)-19-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] 2-aminobutanedioate
CID 58041479
[(19S)-19-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] (2S)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;(19S)-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 162024562
[(19S)-19-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] (2R)-2-methylbutanoate
CID 71197661
[(19S)-19-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] 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetate
CID 71509490
[(19S)-19-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] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 69412201
[(19S)-19-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] (2S)-2-[3-[[2-(1-amino-2-hydroxyethoxy)-2-[(2-methylpropan-2-yl)oxy]ethoxy]carbonylamino]propanoylamino]propanoate
CID 139375904
[(19S)-19-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] (2S)-2-[[(2S)-2-amino-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]propanoate
CID 15433344
4-O-tert-butyl 1-O-[(19S)-19-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] 2-aminobutanedioate;4-[[1-[[(19S)-19-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]oxy]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoic acid
CID 157470137
[(19S)-19-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] 2-(fluoren-9-ylideneamino)oxyacetate;[(19S)-19-ethyl-7-[(2-methylpropan-2-yl)oxycarbonyloxy]-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl] 2-(fluoren-9-ylideneamino)oxypropanoate
CID 161075623
[(19S)-19-benzoyloxy-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl] benzoate
CID 11284544

Frequently Asked Questions

What is the IUPAC name of [(5S)-5-ethyl-6,10-dioxo-7-oxa-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),13,15,17,19-heptaen-5-yl] (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of [(5S)-5-ethyl-6,10-dioxo-7-oxa-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),13,15,17,19-heptaen-5-yl] (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 11249380) is [(5S)-5-ethyl-6,10-dioxo-7-oxa-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),13,15,17,19-heptaen-5-yl] (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for [(5S)-5-ethyl-6,10-dioxo-7-oxa-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),13,15,17,19-heptaen-5-yl] (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for [(5S)-5-ethyl-6,10-dioxo-7-oxa-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),13,15,17,19-heptaen-5-yl] (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CC[C@@]1(OC(=O)[C@@H](C)NC(=O)OC(C)(C)C)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3cc2-1.
What is the InChIKey of [(5S)-5-ethyl-6,10-dioxo-7-oxa-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),13,15,17,19-heptaen-5-yl] (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is IYTDGJQDBLNACA-BCOMRZATSA-N. The full InChI is InChI=1S/C29H30N2O7/c1-6-29(37-25(33)16(2)30-27(35)38-28(3,4)5)22-13-23-20-12-18-10-8-7-9-17(18)11-19(20)14-31(23)24(32)21(22)15-36-26(29)34/h7-13,16H,6,14-15H2,1-5H3,(H,30,35)/t16-,29+/m1/s1.
What are the key properties of [(5S)-5-ethyl-6,10-dioxo-7-oxa-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),13,15,17,19-heptaen-5-yl] (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
[(5S)-5-ethyl-6,10-dioxo-7-oxa-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),13,15,17,19-heptaen-5-yl] (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 518.57 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-5-ethyl-6,10-dioxo-7-oxa-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),13,15,17,19-heptaen-5-yl] (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 11249380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).