[(19S)-5,19-diethyl-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-7-yl] 4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1-carboxylate

C32H37N5O7 — CID 164910051

IUPAC[(19S)-5,19-diethyl-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-7-yl] 4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1-carboxylate
SMILESCCc1cc(OC(=O)N2CCN(CC(=O)NC(C)C)CC2)cc2cc3c(nc12)-c1cc2c(c(=O)n1C3)COC(=O)[C@]2(O)CC
InChIInChI=1S/C32H37N5O7/c1-5-19-12-22(44-31(41)36-9-7-35(8-10-36)16-26(38)33-18(3)4)13-20-11-21-15-37-25(28(21)34-27(19)20)14-24-23(29(37)39)17-43-30(40)32(24,42)6-2/h11-14,18,42H,5-10,15-17H2,1-4H3,(H,33,38)/t32-/m0/s1
InChIKeyNDPYCVONQBEOBI-YTTGMZPUSA-N
MW603.68 g/mol
LogP2.28
Rot. Bonds6

About [(19S)-5,19-diethyl-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-7-yl] 4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1-carboxylate

[(19S)-5,19-diethyl-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-7-yl] 4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1-carboxylate (PubChem CID 164910051) has the molecular formula C32H37N5O7 and a molecular weight of 603.68 g/mol. Its IUPAC name is [(19S)-5,19-diethyl-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-7-yl] 4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name[(19S)-5,19-diethyl-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-7-yl] 4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1-carboxylate
PubChem CID164910051
Molecular FormulaC32H37N5O7
Molecular Weight603.68 g/mol
Exact Mass603.27
IUPAC Name[(19S)-5,19-diethyl-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-7-yl] 4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1-carboxylate
SMILESCCc1cc(OC(=O)N2CCN(CC(=O)NC(C)C)CC2)cc2cc3c(nc12)-c1cc2c(c(=O)n1C3)COC(=O)[C@]2(O)CC
InChIInChI=1S/C32H37N5O7/c1-5-19-12-22(44-31(41)36-9-7-35(8-10-36)16-26(38)33-18(3)4)13-20-11-21-15-37-25(28(21)34-27(19)20)14-24-23(29(37)39)17-43-30(40)32(24,42)6-2/h11-14,18,42H,5-10,15-17H2,1-4H3,(H,33,38)/t32-/m0/s1
InChIKeyNDPYCVONQBEOBI-YTTGMZPUSA-N
XLogP2.28
TPSA143.30 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.68
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze [(19S)-5,19-diethyl-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-7-yl] 4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(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(9),5,7,10,15(20)-heptaen-8-yl] 4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1-carboxylate
CID 15594197
[(19S)-5,19-diethyl-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] 4-methylpiperazine-1-carboxylate
CID 164910052
(19S)-19-ethyl-5-[fluoromethyl(dimethyl)silyl]-19-hydroxy-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)-heptaene-14,18-dione
CID 139893634
[(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(11),3,5,7,9,15(20)-heptaen-7-yl] hydrogen carbonate
CID 170426266
(19S)-19-ethyl-19-hydroxy-5-(3-oxo-3-phenylpropyl)-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)-heptaene-14,18-dione
CID 57019363
(19S)-19-ethyl-19-hydroxy-7-[4-(4-pentylpiperazin-1-yl)butoxy]-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)-heptaene-14,18-dione
CID 167253334
2-(8-amino-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-5-yl)acetic acid
CID 174370008
(19S)-8-[1-(dimethylamino)ethyl]-5,19-diethyl-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 143527554
[(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(11),3,5,7,9,15(20)-heptaen-7-yl] 2-heptylundecanoate
CID 69402879
[(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(11),3,5,7,9,15(20)-heptaen-7-yl] (2R,5S)-2,4,5-trimethylpiperazine-1-carboxylate
CID 174314136
[(19S)-10,19-diethyl-19-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-7-yl] 4-pyrrolidin-1-ylpiperidine-1-carboxylate
CID 15594211
7,19-diethyl-19-hydroxy-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)-heptaene-14,18-dione;hydrochloride
CID 174832043

Frequently Asked Questions

What is the IUPAC name of [(19S)-5,19-diethyl-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-7-yl] 4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1-carboxylate?
The IUPAC name of [(19S)-5,19-diethyl-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-7-yl] 4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1-carboxylate (CID 164910051) is [(19S)-5,19-diethyl-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-7-yl] 4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1-carboxylate.
What is the SMILES notation for [(19S)-5,19-diethyl-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-7-yl] 4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1-carboxylate?
The canonical SMILES for [(19S)-5,19-diethyl-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-7-yl] 4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1-carboxylate is CCc1cc(OC(=O)N2CCN(CC(=O)NC(C)C)CC2)cc2cc3c(nc12)-c1cc2c(c(=O)n1C3)COC(=O)[C@]2(O)CC.
What is the InChIKey of [(19S)-5,19-diethyl-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-7-yl] 4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1-carboxylate?
The InChIKey is NDPYCVONQBEOBI-YTTGMZPUSA-N. The full InChI is InChI=1S/C32H37N5O7/c1-5-19-12-22(44-31(41)36-9-7-35(8-10-36)16-26(38)33-18(3)4)13-20-11-21-15-37-25(28(21)34-27(19)20)14-24-23(29(37)39)17-43-30(40)32(24,42)6-2/h11-14,18,42H,5-10,15-17H2,1-4H3,(H,33,38)/t32-/m0/s1.
What are the key properties of [(19S)-5,19-diethyl-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-7-yl] 4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1-carboxylate?
[(19S)-5,19-diethyl-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-7-yl] 4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1-carboxylate has a molecular weight of 603.68 g/mol, XLogP of 2.28, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(19S)-5,19-diethyl-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-7-yl] 4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 164910051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).