[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] N-[3-[[6,13,20-trimethoxy-12,19-bis[3-[[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]carbonylamino]propoxy]-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]oxy]propyl]carbamate

C57H84N6O18 — CID 100996389

IUPAC[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] N-[3-[[6,13,20-trimethoxy-12,19-bis[3-[[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]carbonylamino]propoxy]-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]oxy]propyl]carbamate
SMILESCOc1cc2c(cc1OCCCNC(=O)O[C@@H](C)NC(=O)OC(C)(C)C)Cc1cc(OC)c(OCCCNC(=O)O[C@@H](C)NC(=O)OC(C)(C)C)cc1Cc1cc(OC)c(OCCCNC(=O)O[C@@H](C)NC(=O)OC(C)(C)C)cc1C2
InChIInChI=1S/C57H84N6O18/c1-34(61-52(67)79-55(4,5)6)76-49(64)58-19-16-22-73-46-31-40-25-38-29-44(71-14)48(75-24-18-21-60-51(66)78-36(3)63-54(69)81-57(10,11)12)33-42(38)27-39-30-45(72-15)47(32-41(39)26-37(40)28-43(46)70-13)74-23-17-20-59-50(65)77-35(2)62-53(68)80-56(7,8)9/h28-36H,16-27H2,1-15H3,(H,58,64)(H,59,65)(H,60,66)(H,61,67)(H,62,68)(H,63,69)/t34-,35-,36-/m0/s1
InChIKeyNZVDDYAPTNNQNG-KVBYWJEESA-N
MW1141.32 g/mol
LogP8.90
Rot. Bonds24

About [(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] N-[3-[[6,13,20-trimethoxy-12,19-bis[3-[[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]carbonylamino]propoxy]-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]oxy]propyl]carbamate

[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] N-[3-[[6,13,20-trimethoxy-12,19-bis[3-[[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]carbonylamino]propoxy]-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]oxy]propyl]carbamate (PubChem CID 100996389) has the molecular formula C57H84N6O18 and a molecular weight of 1141.32 g/mol. Its IUPAC name is [(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] N-[3-[[6,13,20-trimethoxy-12,19-bis[3-[[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]carbonylamino]propoxy]-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]oxy]propyl]carbamate.

Molecular Properties

Compound Name[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] N-[3-[[6,13,20-trimethoxy-12,19-bis[3-[[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]carbonylamino]propoxy]-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]oxy]propyl]carbamate
PubChem CID100996389
Molecular FormulaC57H84N6O18
Molecular Weight1141.32 g/mol
Exact Mass1140.58
IUPAC Name[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] N-[3-[[6,13,20-trimethoxy-12,19-bis[3-[[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]carbonylamino]propoxy]-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]oxy]propyl]carbamate
SMILESCOc1cc2c(cc1OCCCNC(=O)O[C@@H](C)NC(=O)OC(C)(C)C)Cc1cc(OC)c(OCCCNC(=O)O[C@@H](C)NC(=O)OC(C)(C)C)cc1Cc1cc(OC)c(OCCCNC(=O)O[C@@H](C)NC(=O)OC(C)(C)C)cc1C2
InChIInChI=1S/C57H84N6O18/c1-34(61-52(67)79-55(4,5)6)76-49(64)58-19-16-22-73-46-31-40-25-38-29-44(71-14)48(75-24-18-21-60-51(66)78-36(3)63-54(69)81-57(10,11)12)33-42(38)27-39-30-45(72-15)47(32-41(39)26-37(40)28-43(46)70-13)74-23-17-20-59-50(65)77-35(2)62-53(68)80-56(7,8)9/h28-36H,16-27H2,1-15H3,(H,58,64)(H,59,65)(H,60,66)(H,61,67)(H,62,68)(H,63,69)/t34-,35-,36-/m0/s1
InChIKeyNZVDDYAPTNNQNG-KVBYWJEESA-N
XLogP8.90
TPSA285.36 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds24
Heavy Atoms81
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001141.32
LogP ≤ 58.90
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

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'}

Analyze [(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] N-[3-[[6,13,20-trimethoxy-12,19-bis[3-[[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]carbonylamino]propoxy]-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]oxy]propyl]carbamate with MolForge

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Related Compounds

methyl 2-amino-4-methoxy-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoate
CID 164580250
tert-butyl N-[2-[4-(1-aminoethyl)-2-methoxyphenoxy]ethyl]carbamate
CID 66552517
tert-butyl N-[3-(2-methoxy-5-nitrophenoxy)propyl]carbamate
CID 142777700
tert-butyl N-[3-[1-(3-methoxy-4-pentoxyphenyl)ethylamino]-3-oxopropyl]carbamate
CID 55747253
tert-butyl N-[3-(4-amino-3-methoxyphenoxy)propyl]carbamate
CID 164576734
tert-butyl N-[2-[2-methoxy-4-[(1E,6E)-7-[3-methoxy-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]-4-methyl-3,5-dioxohepta-1,6-dienyl]phenoxy]ethyl]carbamate
CID 126635920
1-(4,5-dimethoxy-2-nitrophenyl)ethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 14523309
tert-butyl N-[3-[2-(2-methoxyphenoxy)ethylamino]-3-oxopropyl]carbamate
CID 38455025
tert-butyl N-[2-[4-bromo-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenoxy]ethyl]carbamate
CID 170106812
tert-butyl N-[[3-methoxy-4-[2-(methylamino)ethoxy]phenyl]methyl]carbamate
CID 10710098
tert-butyl N-[2-[4-[(1E,6E)-7-(3,4-dimethoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenoxy]ethyl]carbamate
CID 126613894
tert-butyl N-[3-[2-[(1R)-1-aminoethyl]-4-fluorophenoxy]propyl]carbamate
CID 146196773

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] N-[3-[[6,13,20-trimethoxy-12,19-bis[3-[[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]carbonylamino]propoxy]-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]oxy]propyl]carbamate?
The IUPAC name of [(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] N-[3-[[6,13,20-trimethoxy-12,19-bis[3-[[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]carbonylamino]propoxy]-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]oxy]propyl]carbamate (CID 100996389) is [(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] N-[3-[[6,13,20-trimethoxy-12,19-bis[3-[[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]carbonylamino]propoxy]-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]oxy]propyl]carbamate.
What is the SMILES notation for [(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] N-[3-[[6,13,20-trimethoxy-12,19-bis[3-[[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]carbonylamino]propoxy]-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]oxy]propyl]carbamate?
The canonical SMILES for [(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] N-[3-[[6,13,20-trimethoxy-12,19-bis[3-[[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]carbonylamino]propoxy]-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]oxy]propyl]carbamate is COc1cc2c(cc1OCCCNC(=O)O[C@@H](C)NC(=O)OC(C)(C)C)Cc1cc(OC)c(OCCCNC(=O)O[C@@H](C)NC(=O)OC(C)(C)C)cc1Cc1cc(OC)c(OCCCNC(=O)O[C@@H](C)NC(=O)OC(C)(C)C)cc1C2.
What is the InChIKey of [(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] N-[3-[[6,13,20-trimethoxy-12,19-bis[3-[[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]carbonylamino]propoxy]-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]oxy]propyl]carbamate?
The InChIKey is NZVDDYAPTNNQNG-KVBYWJEESA-N. The full InChI is InChI=1S/C57H84N6O18/c1-34(61-52(67)79-55(4,5)6)76-49(64)58-19-16-22-73-46-31-40-25-38-29-44(71-14)48(75-24-18-21-60-51(66)78-36(3)63-54(69)81-57(10,11)12)33-42(38)27-39-30-45(72-15)47(32-41(39)26-37(40)28-43(46)70-13)74-23-17-20-59-50(65)77-35(2)62-53(68)80-56(7,8)9/h28-36H,16-27H2,1-15H3,(H,58,64)(H,59,65)(H,60,66)(H,61,67)(H,62,68)(H,63,69)/t34-,35-,36-/m0/s1.
What are the key properties of [(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] N-[3-[[6,13,20-trimethoxy-12,19-bis[3-[[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]carbonylamino]propoxy]-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]oxy]propyl]carbamate?
[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] N-[3-[[6,13,20-trimethoxy-12,19-bis[3-[[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]carbonylamino]propoxy]-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]oxy]propyl]carbamate has a molecular weight of 1141.32 g/mol, XLogP of 8.90, 24 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] N-[3-[[6,13,20-trimethoxy-12,19-bis[3-[[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]carbonylamino]propoxy]-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]oxy]propyl]carbamate is sourced from PubChem (CID 100996389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).