tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-6-[[(2S)-2,6-bis[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]hexanoyl]amino]-1-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-ylamino)-1-oxohexan-2-yl]amino]-6-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-1-oxohexan-2-yl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate

C98H173N15O29 — CID 101204345

IUPACtert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-6-[[(2S)-2,6-bis[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]hexanoyl]amino]-1-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-ylamino)-1-oxohexan-2-yl]amino]-6-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-1-oxohexan-2-yl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)NCCCC[C@H](NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C(=O)NCCCC[C@H](NC(=O)[C@H](CCCCNC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C(=O)Nc1ccc2c(c1)OCCOCCOCCOCCOCCO2
InChIInChI=1S/C98H173N15O29/c1-91(2,3)135-83(121)102-51-35-28-40-68(110-87(125)139-95(13,14)15)77(115)100-49-32-25-39-67(107-81(119)72(112-89(127)141-97(19,20)21)44-30-37-53-104-85(123)137-93(7,8)9)76(114)99-48-33-26-42-70(79(117)106-66-46-47-74-75(65-66)134-64-62-132-60-58-130-56-55-129-57-59-131-61-63-133-74)108-80(118)71(109-82(120)73(113-90(128)142-98(22,23)24)45-31-38-54-105-86(124)138-94(10,11)12)43-27-34-50-101-78(116)69(111-88(126)140-96(16,17)18)41-29-36-52-103-84(122)136-92(4,5)6/h46-47,65,67-73H,25-45,48-64H2,1-24H3,(H,99,114)(H,100,115)(H,101,116)(H,102,121)(H,103,122)(H,104,123)(H,105,124)(H,106,117)(H,107,119)(H,108,118)(H,109,120)(H,110,125)(H,111,126)(H,112,127)(H,113,128)/t67-,68-,69-,70-,71-,72-,73-/m0/s1
InChIKeyVUQZOQNSBQKODH-JREYPIADSA-N
MW2025.54 g/mol
LogP11.13
Rot. Bonds50

About tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-6-[[(2S)-2,6-bis[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]hexanoyl]amino]-1-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-ylamino)-1-oxohexan-2-yl]amino]-6-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-1-oxohexan-2-yl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-6-[[(2S)-2,6-bis[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]hexanoyl]amino]-1-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-ylamino)-1-oxohexan-2-yl]amino]-6-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-1-oxohexan-2-yl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate (PubChem CID 101204345) has the molecular formula C98H173N15O29 and a molecular weight of 2025.54 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-6-[[(2S)-2,6-bis[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]hexanoyl]amino]-1-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-ylamino)-1-oxohexan-2-yl]amino]-6-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-1-oxohexan-2-yl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-6-[[(2S)-2,6-bis[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]hexanoyl]amino]-1-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-ylamino)-1-oxohexan-2-yl]amino]-6-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-1-oxohexan-2-yl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
PubChem CID101204345
Molecular FormulaC98H173N15O29
Molecular Weight2025.54 g/mol
Exact Mass2024.25
IUPAC Nametert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-6-[[(2S)-2,6-bis[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]hexanoyl]amino]-1-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-ylamino)-1-oxohexan-2-yl]amino]-6-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-1-oxohexan-2-yl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)NCCCC[C@H](NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C(=O)NCCCC[C@H](NC(=O)[C@H](CCCCNC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C(=O)Nc1ccc2c(c1)OCCOCCOCCOCCOCCO2
InChIInChI=1S/C98H173N15O29/c1-91(2,3)135-83(121)102-51-35-28-40-68(110-87(125)139-95(13,14)15)77(115)100-49-32-25-39-67(107-81(119)72(112-89(127)141-97(19,20)21)44-30-37-53-104-85(123)137-93(7,8)9)76(114)99-48-33-26-42-70(79(117)106-66-46-47-74-75(65-66)134-64-62-132-60-58-130-56-55-129-57-59-131-61-63-133-74)108-80(118)71(109-82(120)73(113-90(128)142-98(22,23)24)45-31-38-54-105-86(124)138-94(10,11)12)43-27-34-50-101-78(116)69(111-88(126)140-96(16,17)18)41-29-36-52-103-84(122)136-92(4,5)6/h46-47,65,67-73H,25-45,48-64H2,1-24H3,(H,99,114)(H,100,115)(H,101,116)(H,102,121)(H,103,122)(H,104,123)(H,105,124)(H,106,117)(H,107,119)(H,108,118)(H,109,120)(H,110,125)(H,111,126)(H,112,127)(H,113,128)/t67-,68-,69-,70-,71-,72-,73-/m0/s1
InChIKeyVUQZOQNSBQKODH-JREYPIADSA-N
XLogP11.13
TPSA565.72 Ų
H-Bond Donors15
H-Bond Acceptors29
Rotatable Bonds50
Heavy Atoms142
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002025.54
LogP ≤ 511.13
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-6-[[(2S)-2,6-bis[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]hexanoyl]amino]-1-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-ylamino)-1-oxohexan-2-yl]amino]-6-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-1-oxohexan-2-yl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

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tert-butyl N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 110677956
tert-butyl N-[(2S)-1-[[(2S)-1-[12-[[(2S)-2,6-bis[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]hexanoyl]amino]dodecylamino]-6-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-1-oxohexan-2-yl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
CID 101370072
tert-butyl N-[1-[6-[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
CID 123364045
(2S)-2-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 86666530
tert-butyl N-[4-(1,3-benzodioxol-5-ylamino)-4-oxobutyl]carbamate
CID 9138271
6-[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 58984404
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 8734525
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 8734523
(2,3,4,5,6-pentafluorophenyl) 2,6-bis[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexanoate
CID 58455228
benzyl N-[(2S)-1-[[(2S)-1-[(4-methyl-2-oxochromen-7-yl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
CID 118336284
tert-butyl N-[(2S)-1-oxo-3-(5-oxo-2,3-dihydro-1,4-benzodioxepin-7-yl)-1-(pentylamino)propan-2-yl]carbamate
CID 11732555

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-6-[[(2S)-2,6-bis[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]hexanoyl]amino]-1-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-ylamino)-1-oxohexan-2-yl]amino]-6-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-1-oxohexan-2-yl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-6-[[(2S)-2,6-bis[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]hexanoyl]amino]-1-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-ylamino)-1-oxohexan-2-yl]amino]-6-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-1-oxohexan-2-yl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate (CID 101204345) is tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-6-[[(2S)-2,6-bis[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]hexanoyl]amino]-1-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-ylamino)-1-oxohexan-2-yl]amino]-6-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-1-oxohexan-2-yl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-6-[[(2S)-2,6-bis[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]hexanoyl]amino]-1-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-ylamino)-1-oxohexan-2-yl]amino]-6-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-1-oxohexan-2-yl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-6-[[(2S)-2,6-bis[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]hexanoyl]amino]-1-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-ylamino)-1-oxohexan-2-yl]amino]-6-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-1-oxohexan-2-yl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate is CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)NCCCC[C@H](NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C(=O)NCCCC[C@H](NC(=O)[C@H](CCCCNC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C(=O)Nc1ccc2c(c1)OCCOCCOCCOCCOCCO2.
What is the InChIKey of tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-6-[[(2S)-2,6-bis[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]hexanoyl]amino]-1-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-ylamino)-1-oxohexan-2-yl]amino]-6-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-1-oxohexan-2-yl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate?
The InChIKey is VUQZOQNSBQKODH-JREYPIADSA-N. The full InChI is InChI=1S/C98H173N15O29/c1-91(2,3)135-83(121)102-51-35-28-40-68(110-87(125)139-95(13,14)15)77(115)100-49-32-25-39-67(107-81(119)72(112-89(127)141-97(19,20)21)44-30-37-53-104-85(123)137-93(7,8)9)76(114)99-48-33-26-42-70(79(117)106-66-46-47-74-75(65-66)134-64-62-132-60-58-130-56-55-129-57-59-131-61-63-133-74)108-80(118)71(109-82(120)73(113-90(128)142-98(22,23)24)45-31-38-54-105-86(124)138-94(10,11)12)43-27-34-50-101-78(116)69(111-88(126)140-96(16,17)18)41-29-36-52-103-84(122)136-92(4,5)6/h46-47,65,67-73H,25-45,48-64H2,1-24H3,(H,99,114)(H,100,115)(H,101,116)(H,102,121)(H,103,122)(H,104,123)(H,105,124)(H,106,117)(H,107,119)(H,108,118)(H,109,120)(H,110,125)(H,111,126)(H,112,127)(H,113,128)/t67-,68-,69-,70-,71-,72-,73-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-6-[[(2S)-2,6-bis[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]hexanoyl]amino]-1-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-ylamino)-1-oxohexan-2-yl]amino]-6-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-1-oxohexan-2-yl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-6-[[(2S)-2,6-bis[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]hexanoyl]amino]-1-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-ylamino)-1-oxohexan-2-yl]amino]-6-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-1-oxohexan-2-yl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate has a molecular weight of 2025.54 g/mol, XLogP of 11.13, 50 rotatable bonds, 15 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-6-[[(2S)-2,6-bis[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]hexanoyl]amino]-1-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-ylamino)-1-oxohexan-2-yl]amino]-6-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-1-oxohexan-2-yl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate is sourced from PubChem (CID 101204345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).