[(4E)-cyclooct-4-en-1-yl] N-[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[2-[[2-[[(10S,23S)-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-10-propan-2-yl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate

Name: [(4E)-cyclooct-4-en-1-yl] N-[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[2-[[2-[[(10S,23S)-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-10-propan-2-yl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C69H92FN11O19 — CID 174359249

IUPAC[(4E)-cyclooct-4-en-1-yl] N-[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[2-[[2-[[(10S,23S)-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-10-propan-2-yl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate

SMILESCc1c(F)cc2nc3c(c4c2c1CC[C@@H]4NC(=O)COCNC(=O)CNC(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCNC(=O)OC2CC/C=C\CCC2)C(C)C)cc1)Cn1c-3cc2c(c1=O)COC(=O)[C@]2(O)C(C)C

InChIInChI=1S/C69H92FN11O19/c1-40(2)60(80-55(82)21-24-93-26-28-95-30-31-96-29-27-94-25-23-73-68(91)100-45-12-9-7-6-8-10-13-45)63(86)79-52(14-11-22-72-66(71)89)62(85)76-44-17-15-43(16-18-44)36-99-67(90)74-34-56(83)75-39-97-38-57(84)77-51-20-19-46-42(5)50(70)33-53-58(46)59(51)47-35-81-54(61(47)78-53)32-49-48(64(81)87)37-98-65(88)69(49,92)41(3)4/h6-7,15-18,32-33,40-41,45,51-52,60,92H,8-14,19-31,34-39H2,1-5H3,(H,73,91)(H,74,90)(H,75,83)(H,76,85)(H,77,84)(H,79,86)(H,80,82)(H3,71,72,89)/b7-6-/t45?,51-,52-,60-,69-/m0/s1

InChIKeyCASMLTZCDDYJHF-CJFMONOWSA-N

MW1398.55 g/mol

LogP3.98

Rot. Bonds36

About [(4E)-cyclooct-4-en-1-yl] N-[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[2-[[2-[[(10S,23S)-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-10-propan-2-yl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate

[(4E)-cyclooct-4-en-1-yl] N-[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[2-[[2-[[(10S,23S)-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-10-propan-2-yl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate (PubChem CID 174359249) has the molecular formula C69H92FN11O19 and a molecular weight of 1398.55 g/mol. Its IUPAC name is [(4E)-cyclooct-4-en-1-yl] N-[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[2-[[2-[[(10S,23S)-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-10-propan-2-yl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate.

Molecular Properties

Compound Name	[(4E)-cyclooct-4-en-1-yl] N-[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[2-[[2-[[(10S,23S)-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-10-propan-2-yl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
PubChem CID	174359249
Molecular Formula	C69H92FN11O19
Molecular Weight	1398.55 g/mol
Exact Mass	1397.66
IUPAC Name	[(4E)-cyclooct-4-en-1-yl] N-[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[2-[[2-[[(10S,23S)-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-10-propan-2-yl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
SMILES	Cc1c(F)cc2nc3c(c4c2c1CC[C@@H]4NC(=O)COCNC(=O)CNC(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCNC(=O)OC2CC/C=C\CCC2)C(C)C)cc1)Cn1c-3cc2c(c1=O)COC(=O)[C@]2(O)C(C)C
InChI	InChI=1S/C69H92FN11O19/c1-40(2)60(80-55(82)21-24-93-26-28-95-30-31-96-29-27-94-25-23-73-68(91)100-45-12-9-7-6-8-10-13-45)63(86)79-52(14-11-22-72-66(71)89)62(85)76-44-17-15-43(16-18-44)36-99-67(90)74-34-56(83)75-39-97-38-57(84)77-51-20-19-46-42(5)50(70)33-53-58(46)59(51)47-35-81-54(61(47)78-53)32-49-48(64(81)87)37-98-65(88)69(49,92)41(3)4/h6-7,15-18,32-33,40-41,45,51-52,60,92H,8-14,19-31,34-39H2,1-5H3,(H,73,91)(H,74,90)(H,75,83)(H,76,85)(H,77,84)(H,79,86)(H,80,82)(H3,71,72,89)/b7-6-/t45?,51-,52-,60-,69-/m0/s1
InChIKey	CASMLTZCDDYJHF-CJFMONOWSA-N
XLogP	3.98
TPSA	404.85 Å²
H-Bond Donors	10
H-Bond Acceptors	21
Rotatable Bonds	36
Heavy Atoms	100
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1398.55
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(4E)-cyclooct-4-en-1-yl] N-[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[2-[[2-[[(10S,23S)-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-10-propan-2-yl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(4E)-cyclooct-4-en-1-yl] N-[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[2-[[2-[[(10S,23S)-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-10-propan-2-yl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate?

The IUPAC name of [(4E)-cyclooct-4-en-1-yl] N-[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[2-[[2-[[(10S,23S)-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-10-propan-2-yl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate (CID 174359249) is [(4E)-cyclooct-4-en-1-yl] N-[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[2-[[2-[[(10S,23S)-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-10-propan-2-yl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate.

What is the SMILES notation for [(4E)-cyclooct-4-en-1-yl] N-[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[2-[[2-[[(10S,23S)-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-10-propan-2-yl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate?

The canonical SMILES for [(4E)-cyclooct-4-en-1-yl] N-[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[2-[[2-[[(10S,23S)-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-10-propan-2-yl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate is Cc1c(F)cc2nc3c(c4c2c1CC[C@@H]4NC(=O)COCNC(=O)CNC(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCNC(=O)OC2CC/C=C\CCC2)C(C)C)cc1)Cn1c-3cc2c(c1=O)COC(=O)[C@]2(O)C(C)C.

What is the InChIKey of [(4E)-cyclooct-4-en-1-yl] N-[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[2-[[2-[[(10S,23S)-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-10-propan-2-yl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate?

The InChIKey is CASMLTZCDDYJHF-CJFMONOWSA-N. The full InChI is InChI=1S/C69H92FN11O19/c1-40(2)60(80-55(82)21-24-93-26-28-95-30-31-96-29-27-94-25-23-73-68(91)100-45-12-9-7-6-8-10-13-45)63(86)79-52(14-11-22-72-66(71)89)62(85)76-44-17-15-43(16-18-44)36-99-67(90)74-34-56(83)75-39-97-38-57(84)77-51-20-19-46-42(5)50(70)33-53-58(46)59(51)47-35-81-54(61(47)78-53)32-49-48(64(81)87)37-98-65(88)69(49,92)41(3)4/h6-7,15-18,32-33,40-41,45,51-52,60,92H,8-14,19-31,34-39H2,1-5H3,(H,73,91)(H,74,90)(H,75,83)(H,76,85)(H,77,84)(H,79,86)(H,80,82)(H3,71,72,89)/b7-6-/t45?,51-,52-,60-,69-/m0/s1.

What are the key properties of [(4E)-cyclooct-4-en-1-yl] N-[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[2-[[2-[[(10S,23S)-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-10-propan-2-yl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate?

Where does this data come from?

All data for [(4E)-cyclooct-4-en-1-yl] N-[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[2-[[2-[[(10S,23S)-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-10-propan-2-yl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate is sourced from PubChem (CID 174359249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).