[(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-[(4-chlorobenzoyl)carbamothioylamino]acetate

C30H23ClN4O6S — CID 162666663

IUPAC[(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-[(4-chlorobenzoyl)carbamothioylamino]acetate
SMILESCC[C@@]1(OC(=O)CNC(=S)NC(=O)c2ccc(Cl)cc2)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1
InChIInChI=1S/C30H23ClN4O6S/c1-2-30(41-24(36)13-32-29(42)34-26(37)16-7-9-19(31)10-8-16)21-12-23-25-18(11-17-5-3-4-6-22(17)33-25)14-35(23)27(38)20(21)15-40-28(30)39/h3-12H,2,13-15H2,1H3,(H2,32,34,37,42)/t30-/m0/s1
InChIKeyULGDQZXSYZLEKM-PMERELPUSA-N
MW603.06 g/mol
LogP3.59
Rot. Bonds5

About [(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-[(4-chlorobenzoyl)carbamothioylamino]acetate

[(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-[(4-chlorobenzoyl)carbamothioylamino]acetate (PubChem CID 162666663) has the molecular formula C30H23ClN4O6S and a molecular weight of 603.06 g/mol. Its IUPAC name is [(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-[(4-chlorobenzoyl)carbamothioylamino]acetate.

Molecular Properties

Compound Name[(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-[(4-chlorobenzoyl)carbamothioylamino]acetate
PubChem CID162666663
Molecular FormulaC30H23ClN4O6S
Molecular Weight603.06 g/mol
Exact Mass602.10
IUPAC Name[(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-[(4-chlorobenzoyl)carbamothioylamino]acetate
SMILESCC[C@@]1(OC(=O)CNC(=S)NC(=O)c2ccc(Cl)cc2)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1
InChIInChI=1S/C30H23ClN4O6S/c1-2-30(41-24(36)13-32-29(42)34-26(37)16-7-9-19(31)10-8-16)21-12-23-25-18(11-17-5-3-4-6-22(17)33-25)14-35(23)27(38)20(21)15-40-28(30)39/h3-12H,2,13-15H2,1H3,(H2,32,34,37,42)/t30-/m0/s1
InChIKeyULGDQZXSYZLEKM-PMERELPUSA-N
XLogP3.59
TPSA128.62 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.06
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(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-[(4-chlorobenzoyl)carbamothioylamino]acetate with MolForge

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Related Compounds

[(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] 3-[(4-chlorobenzoyl)carbamothioylamino]propanoate
CID 162645662
[(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-(thiophene-2-carbonylcarbamothioylamino)acetate
CID 162675595
[(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-phenylacetyl)carbamothioylamino]acetate
CID 162673038
[(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-acetamidoacetate
CID 11719289
[(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-[[2-(methylamino)acetyl]amino]acetyl]amino]acetate
CID 58960513
(2Z)-4-[[2-[(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]-2-oxoethyl]amino]penta-2,4-dienoic acid
CID 89231703
[(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-bromobutanoate
CID 16662974
[(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] 2-piperazin-1-ylacetate;hydrochloride
CID 54604663
[(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-piperazin-4-ium-1-ylacetate chloride
CID 5458889
19-[(Z)-but-2-en-2-yl]oxy-19-ethyl-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 155711087
4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-(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) butanedioate
CID 175355301

Frequently Asked Questions

What is the IUPAC name of [(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-[(4-chlorobenzoyl)carbamothioylamino]acetate?
The IUPAC name of [(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-[(4-chlorobenzoyl)carbamothioylamino]acetate (CID 162666663) is [(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-[(4-chlorobenzoyl)carbamothioylamino]acetate.
What is the SMILES notation for [(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-[(4-chlorobenzoyl)carbamothioylamino]acetate?
The canonical SMILES for [(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-[(4-chlorobenzoyl)carbamothioylamino]acetate is CC[C@@]1(OC(=O)CNC(=S)NC(=O)c2ccc(Cl)cc2)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1.
What is the InChIKey of [(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-[(4-chlorobenzoyl)carbamothioylamino]acetate?
The InChIKey is ULGDQZXSYZLEKM-PMERELPUSA-N. The full InChI is InChI=1S/C30H23ClN4O6S/c1-2-30(41-24(36)13-32-29(42)34-26(37)16-7-9-19(31)10-8-16)21-12-23-25-18(11-17-5-3-4-6-22(17)33-25)14-35(23)27(38)20(21)15-40-28(30)39/h3-12H,2,13-15H2,1H3,(H2,32,34,37,42)/t30-/m0/s1.
What are the key properties of [(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-[(4-chlorobenzoyl)carbamothioylamino]acetate?
[(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-[(4-chlorobenzoyl)carbamothioylamino]acetate has a molecular weight of 603.06 g/mol, XLogP of 3.59, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(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-[(4-chlorobenzoyl)carbamothioylamino]acetate is sourced from PubChem (CID 162666663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).