(19S)-10-[(3S)-3-benzyl-2-oxo-1-propan-2-yl-1,4-diazepan-6-yl]-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

C35H36N4O5 — CID 168986435

IUPAC(19S)-10-[(3S)-3-benzyl-2-oxo-1-propan-2-yl-1,4-diazepan-6-yl]-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
SMILESCC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2C1CN[C@@H](Cc2ccccc2)C(=O)N(C(C)C)C1
InChIInChI=1S/C35H36N4O5/c1-4-35(43)26-15-29-31-24(18-39(29)32(40)25(26)19-44-34(35)42)30(23-12-8-9-13-27(23)37-31)22-16-36-28(14-21-10-6-5-7-11-21)33(41)38(17-22)20(2)3/h5-13,15,20,22,28,36,43H,4,14,16-19H2,1-3H3/t22?,28-,35-/m0/s1
InChIKeyFNXRWHQOHDKELY-UCDDVQIHSA-N
MW592.70 g/mol
LogP3.61
Rot. Bonds5

About (19S)-10-[(3S)-3-benzyl-2-oxo-1-propan-2-yl-1,4-diazepan-6-yl]-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

(19S)-10-[(3S)-3-benzyl-2-oxo-1-propan-2-yl-1,4-diazepan-6-yl]-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 (PubChem CID 168986435) has the molecular formula C35H36N4O5 and a molecular weight of 592.70 g/mol. Its IUPAC name is (19S)-10-[(3S)-3-benzyl-2-oxo-1-propan-2-yl-1,4-diazepan-6-yl]-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.

Molecular Properties

Compound Name(19S)-10-[(3S)-3-benzyl-2-oxo-1-propan-2-yl-1,4-diazepan-6-yl]-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
PubChem CID168986435
Molecular FormulaC35H36N4O5
Molecular Weight592.70 g/mol
Exact Mass592.27
IUPAC Name(19S)-10-[(3S)-3-benzyl-2-oxo-1-propan-2-yl-1,4-diazepan-6-yl]-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
SMILESCC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2C1CN[C@@H](Cc2ccccc2)C(=O)N(C(C)C)C1
InChIInChI=1S/C35H36N4O5/c1-4-35(43)26-15-29-31-24(18-39(29)32(40)25(26)19-44-34(35)42)30(23-12-8-9-13-27(23)37-31)22-16-36-28(14-21-10-6-5-7-11-21)33(41)38(17-22)20(2)3/h5-13,15,20,22,28,36,43H,4,14,16-19H2,1-3H3/t22?,28-,35-/m0/s1
InChIKeyFNXRWHQOHDKELY-UCDDVQIHSA-N
XLogP3.61
TPSA113.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.70
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (19S)-10-[(3S)-3-benzyl-2-oxo-1-propan-2-yl-1,4-diazepan-6-yl]-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 with MolForge

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Related Compounds

CID 168986582
CID 168986582
(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-triethylsilyl-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 15481511
(19S)-19-ethyl-19-hydroxy-10-propanoyl-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 15406058
(19S)-10-[(benzylamino)methyl]-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 118708165
(19S)-19-ethyl-19-hydroxy-10-(1,1,2,2-tetradeuterio-2-trimethylsilylethyl)-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 66575688
(19S)-19-ethyl-10-[(E)-hydrazinylidenemethyl]-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 15916820
10-(2,2-dibromoethenyl)-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 10697544
(19S)-19-ethyl-19-hydroxy-10-(trimethylsilylmethylsulfanyl)-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 57228740
(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
benzyl 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)-heptaene-10-carboximidate
CID 174671573
propan-2-yl 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)-heptaene-10-carboximidate
CID 174671572

Frequently Asked Questions

What is the IUPAC name of (19S)-10-[(3S)-3-benzyl-2-oxo-1-propan-2-yl-1,4-diazepan-6-yl]-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?
The IUPAC name of (19S)-10-[(3S)-3-benzyl-2-oxo-1-propan-2-yl-1,4-diazepan-6-yl]-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 168986435) is (19S)-10-[(3S)-3-benzyl-2-oxo-1-propan-2-yl-1,4-diazepan-6-yl]-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.
What is the SMILES notation for (19S)-10-[(3S)-3-benzyl-2-oxo-1-propan-2-yl-1,4-diazepan-6-yl]-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?
The canonical SMILES for (19S)-10-[(3S)-3-benzyl-2-oxo-1-propan-2-yl-1,4-diazepan-6-yl]-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 is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2C1CN[C@@H](Cc2ccccc2)C(=O)N(C(C)C)C1.
What is the InChIKey of (19S)-10-[(3S)-3-benzyl-2-oxo-1-propan-2-yl-1,4-diazepan-6-yl]-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?
The InChIKey is FNXRWHQOHDKELY-UCDDVQIHSA-N. The full InChI is InChI=1S/C35H36N4O5/c1-4-35(43)26-15-29-31-24(18-39(29)32(40)25(26)19-44-34(35)42)30(23-12-8-9-13-27(23)37-31)22-16-36-28(14-21-10-6-5-7-11-21)33(41)38(17-22)20(2)3/h5-13,15,20,22,28,36,43H,4,14,16-19H2,1-3H3/t22?,28-,35-/m0/s1.
What are the key properties of (19S)-10-[(3S)-3-benzyl-2-oxo-1-propan-2-yl-1,4-diazepan-6-yl]-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?
(19S)-10-[(3S)-3-benzyl-2-oxo-1-propan-2-yl-1,4-diazepan-6-yl]-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 has a molecular weight of 592.70 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (19S)-10-[(3S)-3-benzyl-2-oxo-1-propan-2-yl-1,4-diazepan-6-yl]-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 is sourced from PubChem (CID 168986435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).