(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) [2-[[2-[2-[2-[2-[4-[3-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]-3-oxopropyl]triazol-1-yl]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]-3-methylbutyl] carbonate — IUPAC name, SMILES, InChIKey & properties

Name: (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) [2-[[2-[2-[2-[2-[4-[3-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]-3-oxopropyl]triazol-1-yl]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]-3-methylbutyl] carbonate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (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) [2-[[2-[2-[2-[2-[4-[3-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]-3-oxopropyl]triazol-1-yl]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]-3-methylbutyl] carbonate

(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) [2-[[2-[2-[2-[2-[4-[3-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]-3-oxopropyl]triazol-1-yl]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]-3-methylbutyl] carbonate (PubChem CID 118177707) has the molecular formula C52H62N8O14 and a molecular weight of 1023.11 g/mol. Its IUPAC name is (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) [2-[[2-[2-[2-[2-[4-[3-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]-3-oxopropyl]triazol-1-yl]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]-3-methylbutyl] carbonate.

Molecular Properties

Compound Name	(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) [2-[[2-[2-[2-[2-[4-[3-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]-3-oxopropyl]triazol-1-yl]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]-3-methylbutyl] carbonate
PubChem CID	118177707
Molecular Formula	C52H62N8O14
Molecular Weight	1023.11 g/mol
Exact Mass	1022.44
IUPAC Name	(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) [2-[[2-[2-[2-[2-[4-[3-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]-3-oxopropyl]triazol-1-yl]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]-3-methylbutyl] carbonate
SMILES	CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)C3(CC)OC(=O)OCC(NC(=O)COCC(=O)NCCOCCn1cc(CCC(=O)C2CCC(CN3C(=O)C=CC3=O)CC2)nn1)C(C)C
InChI	InChI=1S/C52H62N8O14/c1-5-35-36-21-34(61)12-13-40(36)55-48-37(35)25-59-42(48)22-39-38(49(59)67)26-72-50(68)52(39,6-2)74-51(69)73-27-41(30(3)4)54-45(64)29-71-28-44(63)53-17-19-70-20-18-58-24-33(56-57-58)11-14-43(62)32-9-7-31(8-10-32)23-60-46(65)15-16-47(60)66/h12-13,15-16,21-22,24,30-32,41,61H,5-11,14,17-20,23,25-29H2,1-4H3,(H,53,63)(H,54,64)
InChIKey	ZPHDZLDSMMHEJG-UHFFFAOYSA-N
XLogP	3.32
TPSA	278.77 Å²
H-Bond Donors	3
H-Bond Acceptors	19
Rotatable Bonds	23
Heavy Atoms	74
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1023.11
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Analyze (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) [2-[[2-[2-[2-[2-[4-[3-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]-3-oxopropyl]triazol-1-yl]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]-3-methylbutyl] carbonate with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (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) [2-[[2-[2-[2-[2-[4-[3-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]-3-oxopropyl]triazol-1-yl]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]-3-methylbutyl] carbonate?

The IUPAC name of (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) [2-[[2-[2-[2-[2-[4-[3-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]-3-oxopropyl]triazol-1-yl]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]-3-methylbutyl] carbonate (CID 118177707) is (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) [2-[[2-[2-[2-[2-[4-[3-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]-3-oxopropyl]triazol-1-yl]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]-3-methylbutyl] carbonate.

What is the SMILES notation for (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) [2-[[2-[2-[2-[2-[4-[3-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]-3-oxopropyl]triazol-1-yl]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]-3-methylbutyl] carbonate?

The canonical SMILES for (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) [2-[[2-[2-[2-[2-[4-[3-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]-3-oxopropyl]triazol-1-yl]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]-3-methylbutyl] carbonate is CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)C3(CC)OC(=O)OCC(NC(=O)COCC(=O)NCCOCCn1cc(CCC(=O)C2CCC(CN3C(=O)C=CC3=O)CC2)nn1)C(C)C.

What is the InChIKey of (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) [2-[[2-[2-[2-[2-[4-[3-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]-3-oxopropyl]triazol-1-yl]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]-3-methylbutyl] carbonate?

The InChIKey is ZPHDZLDSMMHEJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H62N8O14/c1-5-35-36-21-34(61)12-13-40(36)55-48-37(35)25-59-42(48)22-39-38(49(59)67)26-72-50(68)52(39,6-2)74-51(69)73-27-41(30(3)4)54-45(64)29-71-28-44(63)53-17-19-70-20-18-58-24-33(56-57-58)11-14-43(62)32-9-7-31(8-10-32)23-60-46(65)15-16-47(60)66/h12-13,15-16,21-22,24,30-32,41,61H,5-11,14,17-20,23,25-29H2,1-4H3,(H,53,63)(H,54,64).

What are the key properties of (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) [2-[[2-[2-[2-[2-[4-[3-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]-3-oxopropyl]triazol-1-yl]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]-3-methylbutyl] carbonate?

Where does this data come from?

All data for (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) [2-[[2-[2-[2-[2-[4-[3-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]-3-oxopropyl]triazol-1-yl]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]-3-methylbutyl] carbonate is sourced from PubChem (CID 118177707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).