N-[2-[(19S)-19-ethyl-19-(methylsulfanylmethoxy)-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-10-yl]ethyl]-N-propan-2-ylbenzamide

C34H35N3O5S — CID 155036420

IUPACN-[2-[(19S)-19-ethyl-19-(methylsulfanylmethoxy)-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-10-yl]ethyl]-N-propan-2-ylbenzamide
SMILESCC[C@@]1(OCSC)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2CCN(C(=O)c1ccccc1)C(C)C
InChIInChI=1S/C34H35N3O5S/c1-5-34(42-20-43-4)27-17-29-30-25(18-37(29)32(39)26(27)19-41-33(34)40)23(24-13-9-10-14-28(24)35-30)15-16-36(21(2)3)31(38)22-11-7-6-8-12-22/h6-14,17,21H,5,15-16,18-20H2,1-4H3/t34-/m0/s1
InChIKeyBJVVEGDUMGIMFN-UMSFTDKQSA-N
MW597.74 g/mol
LogP5.52
Rot. Bonds9

About N-[2-[(19S)-19-ethyl-19-(methylsulfanylmethoxy)-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-10-yl]ethyl]-N-propan-2-ylbenzamide

N-[2-[(19S)-19-ethyl-19-(methylsulfanylmethoxy)-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-10-yl]ethyl]-N-propan-2-ylbenzamide (PubChem CID 155036420) has the molecular formula C34H35N3O5S and a molecular weight of 597.74 g/mol. Its IUPAC name is N-[2-[(19S)-19-ethyl-19-(methylsulfanylmethoxy)-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-10-yl]ethyl]-N-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-[2-[(19S)-19-ethyl-19-(methylsulfanylmethoxy)-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-10-yl]ethyl]-N-propan-2-ylbenzamide
PubChem CID155036420
Molecular FormulaC34H35N3O5S
Molecular Weight597.74 g/mol
Exact Mass597.23
IUPAC NameN-[2-[(19S)-19-ethyl-19-(methylsulfanylmethoxy)-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-10-yl]ethyl]-N-propan-2-ylbenzamide
SMILESCC[C@@]1(OCSC)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2CCN(C(=O)c1ccccc1)C(C)C
InChIInChI=1S/C34H35N3O5S/c1-5-34(42-20-43-4)27-17-29-30-25(18-37(29)32(39)26(27)19-41-33(34)40)23(24-13-9-10-14-28(24)35-30)15-16-36(21(2)3)31(38)22-11-7-6-8-12-22/h6-14,17,21H,5,15-16,18-20H2,1-4H3/t34-/m0/s1
InChIKeyBJVVEGDUMGIMFN-UMSFTDKQSA-N
XLogP5.52
TPSA90.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.74
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze N-[2-[(19S)-19-ethyl-19-(methylsulfanylmethoxy)-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-10-yl]ethyl]-N-propan-2-ylbenzamide with MolForge

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Related Compounds

N-[2-[(19S)-19-hydroxy-19-methyl-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-10-yl]ethyl]-N-propan-2-ylacetamide
CID 139295241
(19R)-19-ethyl-19-hydroxy-10-[2-[methyl(propan-2-yl)amino]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 174243696
N-[2-[(19S)-19-hydroxy-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-10-yl]ethyl]-N-propan-2-ylbenzamide
CID 155036415
[(19R)-10,19-diethyl-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] acetate
CID 167261096
[4-[[(2S)-6-amino-2-[[2-(2-amino-2-oxoethoxy)acetyl]amino]hexanoyl]amino]phenyl]methyl [(19S)-10-[2-[benzoyl(propan-2-yl)amino]ethyl]-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] carbonate
CID 139406499
(19S)-10-[2-(dimethylamino)ethyl]-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 170067970
[(19S)-19-ethyl-10-(hydroxymethyl)-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] 5-bromopentanoate
CID 58869994
(19S)-10-benzyl-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 13192383
(19S)-19-ethyl-19-hydroxy-10-(3-methoxypropyl)-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 171408325
[(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] hydrogen carbonate
CID 126663211
(19S)-10-[2-[tert-butyl(propan-2-yl)amino]ethyl]-19-ethyl-19-hydroxy-18-methylidene-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-14-one
CID 170321656
S-[[2-[(19S)-19-ethyl-19-hydroxy-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-10-yl]ethyl-dimethylsilyl]methyl] ethanethioate
CID 25260612

Frequently Asked Questions

What is the IUPAC name of N-[2-[(19S)-19-ethyl-19-(methylsulfanylmethoxy)-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-10-yl]ethyl]-N-propan-2-ylbenzamide?
The IUPAC name of N-[2-[(19S)-19-ethyl-19-(methylsulfanylmethoxy)-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-10-yl]ethyl]-N-propan-2-ylbenzamide (CID 155036420) is N-[2-[(19S)-19-ethyl-19-(methylsulfanylmethoxy)-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-10-yl]ethyl]-N-propan-2-ylbenzamide.
What is the SMILES notation for N-[2-[(19S)-19-ethyl-19-(methylsulfanylmethoxy)-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-10-yl]ethyl]-N-propan-2-ylbenzamide?
The canonical SMILES for N-[2-[(19S)-19-ethyl-19-(methylsulfanylmethoxy)-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-10-yl]ethyl]-N-propan-2-ylbenzamide is CC[C@@]1(OCSC)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2CCN(C(=O)c1ccccc1)C(C)C.
What is the InChIKey of N-[2-[(19S)-19-ethyl-19-(methylsulfanylmethoxy)-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-10-yl]ethyl]-N-propan-2-ylbenzamide?
The InChIKey is BJVVEGDUMGIMFN-UMSFTDKQSA-N. The full InChI is InChI=1S/C34H35N3O5S/c1-5-34(42-20-43-4)27-17-29-30-25(18-37(29)32(39)26(27)19-41-33(34)40)23(24-13-9-10-14-28(24)35-30)15-16-36(21(2)3)31(38)22-11-7-6-8-12-22/h6-14,17,21H,5,15-16,18-20H2,1-4H3/t34-/m0/s1.
What are the key properties of N-[2-[(19S)-19-ethyl-19-(methylsulfanylmethoxy)-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-10-yl]ethyl]-N-propan-2-ylbenzamide?
N-[2-[(19S)-19-ethyl-19-(methylsulfanylmethoxy)-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-10-yl]ethyl]-N-propan-2-ylbenzamide has a molecular weight of 597.74 g/mol, XLogP of 5.52, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(19S)-19-ethyl-19-(methylsulfanylmethoxy)-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-10-yl]ethyl]-N-propan-2-ylbenzamide is sourced from PubChem (CID 155036420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).