[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

C77H91N9O21 — CID 162767514

IUPAC[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
SMILESCC[C@@]1(OC(=O)OCc2ccc(NC(=O)[C@H](CCCCNC(c3ccccc3)(c3ccccc3)c3ccc(OC)cc3)NC(=O)COCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCN=[N+]=[N-])cc2)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc4c(cc3nc2-1)OCO4
InChIInChI=1S/C77H91N9O21/c1-3-76(63-46-66-71-56(48-86(66)73(90)62(63)50-103-74(76)91)44-55-45-67-68(106-53-105-67)47-65(55)84-71)107-75(92)104-49-54-17-21-60(22-18-54)82-72(89)64(16-10-11-25-80-77(57-12-6-4-7-13-57,58-14-8-5-9-15-58)59-19-23-61(93-2)24-20-59)83-70(88)52-102-51-69(87)79-26-28-94-30-32-96-34-36-98-38-40-100-42-43-101-41-39-99-37-35-97-33-31-95-29-27-81-85-78/h4-9,12-15,17-24,44-47,64,80H,3,10-11,16,25-43,48-53H2,1-2H3,(H,79,87)(H,82,89)(H,83,88)/t64-,76-/m0/s1
InChIKeyJRCCCXTXGZNQLQ-ZCMRAHENSA-N
MW1478.62 g/mol
LogP7.93
Rot. Bonds48

About [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

[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 (PubChem CID 162767514) has the molecular formula C77H91N9O21 and a molecular weight of 1478.62 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID162767514
Molecular FormulaC77H91N9O21
Molecular Weight1478.62 g/mol
Exact Mass1477.63
IUPAC Name[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
SMILESCC[C@@]1(OC(=O)OCc2ccc(NC(=O)[C@H](CCCCNC(c3ccccc3)(c3ccccc3)c3ccc(OC)cc3)NC(=O)COCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCN=[N+]=[N-])cc2)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc4c(cc3nc2-1)OCO4
InChIInChI=1S/C77H91N9O21/c1-3-76(63-46-66-71-56(48-86(66)73(90)62(63)50-103-74(76)91)44-55-45-67-68(106-53-105-67)47-65(55)84-71)107-75(92)104-49-54-17-21-60(22-18-54)82-72(89)64(16-10-11-25-80-77(57-12-6-4-7-13-57,58-14-8-5-9-15-58)59-19-23-61(93-2)24-20-59)83-70(88)52-102-51-69(87)79-26-28-94-30-32-96-34-36-98-38-40-100-42-43-101-41-39-99-37-35-97-33-31-95-29-27-81-85-78/h4-9,12-15,17-24,44-47,64,80H,3,10-11,16,25-43,48-53H2,1-2H3,(H,79,87)(H,82,89)(H,83,88)/t64-,76-/m0/s1
InChIKeyJRCCCXTXGZNQLQ-ZCMRAHENSA-N
XLogP7.93
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 ≤ 57.93
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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze [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 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

[(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
[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
[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
(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)-6-amino-2-[[2-(2-amino-2-oxoethoxy)acetyl]amino]hexanoyl]amino]phenyl]methyl [(19S)-19-ethyl-10-[2-[methyl(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 139406504
[4-[[(2R)-2-[3-[5-(2-azidoethoxy)-2-oxopentoxy]-2-oxopropyl]-6-(2-tritioethylamino)hexanoyl]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 157144663
[4-[[(2S)-6-amino-2-[[2-(2-amino-2-oxoethoxy)acetyl]amino]hexanoyl]amino]phenyl]methyl [(19S)-10-[2-[benzoyl(propan-2-yl)amino]ethyl]-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] carbonate
CID 139406499
[4-[[(2S)-6-amino-2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]hexanoyl]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 155633694
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[[5-oxo-5-(2-sulfanylethylamino)pentanoyl]amino]butanoyl]amino]pentanoyl]amino]phenyl]methyl [(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] carbonate
CID 176946244
[4-[[6-amino-2-[[2-[2-(1-ethoxypropan-2-ylamino)-2-oxoethoxy]acetyl]amino]hexanoyl]amino]phenyl]methyl (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) carbonate
CID 138631075
[4-[[(2S)-6-amino-2-[[(2S)-2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]phenyl]methyl [(19S)-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] carbonate;bis(2,2-dichloroacetic acid)
CID 170795503
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

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC[C@@]1(OC(=O)OCc2ccc(NC(=O)[C@H](CCCCNC(c3ccccc3)(c3ccccc3)c3ccc(OC)cc3)NC(=O)COCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCN=[N+]=[N-])cc2)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc4c(cc3nc2-1)OCO4.
What is the InChIKey of [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?
The InChIKey is JRCCCXTXGZNQLQ-ZCMRAHENSA-N. The full InChI is InChI=1S/C77H91N9O21/c1-3-76(63-46-66-71-56(48-86(66)73(90)62(63)50-103-74(76)91)44-55-45-67-68(106-53-105-67)47-65(55)84-71)107-75(92)104-49-54-17-21-60(22-18-54)82-72(89)64(16-10-11-25-80-77(57-12-6-4-7-13-57,58-14-8-5-9-15-58)59-19-23-61(93-2)24-20-59)83-70(88)52-102-51-69(87)79-26-28-94-30-32-96-34-36-98-38-40-100-42-43-101-41-39-99-37-35-97-33-31-95-29-27-81-85-78/h4-9,12-15,17-24,44-47,64,80H,3,10-11,16,25-43,48-53H2,1-2H3,(H,79,87)(H,82,89)(H,83,88)/t64-,76-/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 1478.62 g/mol, XLogP of 7.93, 48 rotatable bonds, 4 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 162767514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).