[(S)-[[2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanoyl]amino]-phenylmethyl] [(5S)-5-ethyl-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(13),2,4(9),14,16,21,23-heptaen-5-yl] carbonate

C77H91N9O21 — CID 162689859

IUPAC[(S)-[[2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanoyl]amino]-phenylmethyl] [(5S)-5-ethyl-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(13),2,4(9),14,16,21,23-heptaen-5-yl] carbonate
SMILESCC[C@@]1(OC(=O)O[C@H](NC(=O)C(CCCCNC(c2ccccc2)(c2ccccc2)c2ccc(OC)cc2)NC(=O)COCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCN=[N+]=[N-])c2ccccc2)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc4c(cc3nc2-1)OCO4
InChIInChI=1S/C77H91N9O21/c1-3-76(62-47-65-70-56(49-86(65)73(90)61(62)50-103-74(76)91)45-55-46-66-67(105-53-104-66)48-64(55)83-70)107-75(92)106-72(54-15-7-4-8-16-54)84-71(89)63(21-13-14-26-80-77(57-17-9-5-10-18-57,58-19-11-6-12-20-58)59-22-24-60(93-2)25-23-59)82-69(88)52-102-51-68(87)79-27-29-94-31-33-96-35-37-98-39-41-100-43-44-101-42-40-99-38-36-97-34-32-95-30-28-81-85-78/h4-12,15-20,22-25,45-48,63,72,80H,3,13-14,21,26-44,49-53H2,1-2H3,(H,79,87)(H,82,88)(H,84,89)/t63?,72-,76-/m0/s1
InChIKeyFVXBTROLTPRDEK-HHKVURLRSA-N
MW1478.62 g/mol
LogP7.61
Rot. Bonds48

About [(S)-[[2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanoyl]amino]-phenylmethyl] [(5S)-5-ethyl-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(13),2,4(9),14,16,21,23-heptaen-5-yl] carbonate

[(S)-[[2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanoyl]amino]-phenylmethyl] [(5S)-5-ethyl-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(13),2,4(9),14,16,21,23-heptaen-5-yl] carbonate (PubChem CID 162689859) has the molecular formula C77H91N9O21 and a molecular weight of 1478.62 g/mol. Its IUPAC name is [(S)-[[2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanoyl]amino]-phenylmethyl] [(5S)-5-ethyl-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(13),2,4(9),14,16,21,23-heptaen-5-yl] carbonate.

Molecular Properties

Compound Name[(S)-[[2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanoyl]amino]-phenylmethyl] [(5S)-5-ethyl-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(13),2,4(9),14,16,21,23-heptaen-5-yl] carbonate
PubChem CID162689859
Molecular FormulaC77H91N9O21
Molecular Weight1478.62 g/mol
Exact Mass1477.63
IUPAC Name[(S)-[[2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanoyl]amino]-phenylmethyl] [(5S)-5-ethyl-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(13),2,4(9),14,16,21,23-heptaen-5-yl] carbonate
SMILESCC[C@@]1(OC(=O)O[C@H](NC(=O)C(CCCCNC(c2ccccc2)(c2ccccc2)c2ccc(OC)cc2)NC(=O)COCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCN=[N+]=[N-])c2ccccc2)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc4c(cc3nc2-1)OCO4
InChIInChI=1S/C77H91N9O21/c1-3-76(62-47-65-70-56(49-86(65)73(90)61(62)50-103-74(76)91)45-55-46-66-67(105-53-104-66)48-64(55)83-70)107-75(92)106-72(54-15-7-4-8-16-54)84-71(89)63(21-13-14-26-80-77(57-17-9-5-10-18-57,58-19-11-6-12-20-58)59-22-24-60(93-2)25-23-59)82-69(88)52-102-51-68(87)79-27-29-94-31-33-96-35-37-98-39-41-100-43-44-101-42-40-99-38-36-97-34-32-95-30-28-81-85-78/h4-12,15-20,22-25,45-48,63,72,80H,3,13-14,21,26-44,49-53H2,1-2H3,(H,79,87)(H,82,88)(H,84,89)/t63?,72-,76-/m0/s1
InChIKeyFVXBTROLTPRDEK-HHKVURLRSA-N
XLogP7.61
TPSA355.57 Ų
H-Bond Donors4
H-Bond Acceptors25
Rotatable Bonds48
Heavy Atoms107
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001478.62
LogP ≤ 57.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [(S)-[[2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanoyl]amino]-phenylmethyl] [(5S)-5-ethyl-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(13),2,4(9),14,16,21,23-heptaen-5-yl] carbonate with MolForge

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Related Compounds

[4-[[(2S)-2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanoyl]amino]phenyl]methyl [(5S)-5-ethyl-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(13),2,4(9),14,16,21,23-heptaen-5-yl] carbonate
CID 162767514
[4-[[(2S)-6-amino-2-[[2-[2-[2-[2-[2-[3-(4,5-dibromo-2-methyl-3,6-dioxopyridazin-1-yl)propanoylamino]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]hexanoyl]amino]phenyl]methyl [(5S)-5-ethyl-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(13),2,4(9),14,16,21,23-heptaen-5-yl] carbonate
CID 170144657
(2S)-2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]-N-(4-methylphenyl)hexanamide
CID 174050739
[4-[[(2S)-2-[[(2S)-2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl [(19S)-19-ethyl-10-[2-[methylsulfonyl(propan-2-yl)amino]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 155633719
2-azidoethyl 2-[2-[[(19S)-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]oxy]-2-oxoethoxy]acetate
CID 59492116
[(5S)-5-ethyl-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(13),2,4(9),14,16,21,23-heptaen-5-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 146609326
(5-ethyl-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(13),2,4(9),14,16,21,23-heptaen-5-yl) 2-aminoacetate;hydrochloride
CID 45261084
(2S)-2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]-N-[4-(hydroxymethyl)cyclohexa-1,3-dien-1-yl]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanamide
CID 170144730
[(19S)-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] 2-[[2-[2-[2-[2-[2-[3-(2-pyridin-4-ylethylsulfanyl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]acetate
CID 91938029
[(19S)-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] 2-[2-[2-[[(19S)-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]oxy]-2-oxoethoxy]ethoxy]acetate
CID 10463223
[(19S)-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] 2-[[5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(2S)-6-amino-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-6-amino-1-[[(2S,3R)-1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentanoyl]amino]acetate
CID 25232570
(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[10-[[(19R)-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]oxy]-10-oxodecanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid
CID 176677114

Frequently Asked Questions

What is the IUPAC name of [(S)-[[2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanoyl]amino]-phenylmethyl] [(5S)-5-ethyl-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(13),2,4(9),14,16,21,23-heptaen-5-yl] carbonate?
The IUPAC name of [(S)-[[2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanoyl]amino]-phenylmethyl] [(5S)-5-ethyl-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(13),2,4(9),14,16,21,23-heptaen-5-yl] carbonate (CID 162689859) is [(S)-[[2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanoyl]amino]-phenylmethyl] [(5S)-5-ethyl-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(13),2,4(9),14,16,21,23-heptaen-5-yl] carbonate.
What is the SMILES notation for [(S)-[[2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanoyl]amino]-phenylmethyl] [(5S)-5-ethyl-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(13),2,4(9),14,16,21,23-heptaen-5-yl] carbonate?
The canonical SMILES for [(S)-[[2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanoyl]amino]-phenylmethyl] [(5S)-5-ethyl-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(13),2,4(9),14,16,21,23-heptaen-5-yl] carbonate is CC[C@@]1(OC(=O)O[C@H](NC(=O)C(CCCCNC(c2ccccc2)(c2ccccc2)c2ccc(OC)cc2)NC(=O)COCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCN=[N+]=[N-])c2ccccc2)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc4c(cc3nc2-1)OCO4.
What is the InChIKey of [(S)-[[2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanoyl]amino]-phenylmethyl] [(5S)-5-ethyl-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(13),2,4(9),14,16,21,23-heptaen-5-yl] carbonate?
The InChIKey is FVXBTROLTPRDEK-HHKVURLRSA-N. The full InChI is InChI=1S/C77H91N9O21/c1-3-76(62-47-65-70-56(49-86(65)73(90)61(62)50-103-74(76)91)45-55-46-66-67(105-53-104-66)48-64(55)83-70)107-75(92)106-72(54-15-7-4-8-16-54)84-71(89)63(21-13-14-26-80-77(57-17-9-5-10-18-57,58-19-11-6-12-20-58)59-22-24-60(93-2)25-23-59)82-69(88)52-102-51-68(87)79-27-29-94-31-33-96-35-37-98-39-41-100-43-44-101-42-40-99-38-36-97-34-32-95-30-28-81-85-78/h4-12,15-20,22-25,45-48,63,72,80H,3,13-14,21,26-44,49-53H2,1-2H3,(H,79,87)(H,82,88)(H,84,89)/t63?,72-,76-/m0/s1.
What are the key properties of [(S)-[[2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanoyl]amino]-phenylmethyl] [(5S)-5-ethyl-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(13),2,4(9),14,16,21,23-heptaen-5-yl] carbonate?
[(S)-[[2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanoyl]amino]-phenylmethyl] [(5S)-5-ethyl-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(13),2,4(9),14,16,21,23-heptaen-5-yl] carbonate has a molecular weight of 1478.62 g/mol, XLogP of 7.61, 48 rotatable bonds, 4 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for [(S)-[[2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanoyl]amino]-phenylmethyl] [(5S)-5-ethyl-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(13),2,4(9),14,16,21,23-heptaen-5-yl] carbonate is sourced from PubChem (CID 162689859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).