2-[[2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-(6-azidohexanoylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]pentanoyl]amino]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]-prop-2-ynylamino]acetyl]amino]acetic acid

C82H128N18O21S — CID 42612250

IUPAC2-[[2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-(6-azidohexanoylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]pentanoyl]amino]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]-prop-2-ynylamino]acetyl]amino]acetic acid
SMILESC#CCN(CC(=O)NCC(=O)O)C(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)CNC(=O)[C@H](CCC/N=C(\N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CC(C)(C)O2)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)CCCCCN=[N+]=[N-])[C@@H](C)CC)[C@@H](C)OC(C)(C)C
InChIInChI=1S/C82H128N18O21S/c1-21-40-100(46-62(103)87-45-63(104)105)76(114)52(8)91-72(110)58(41-54-32-25-23-26-33-54)95-75(113)66(53(9)118-79(10,11)12)97-73(111)59(42-64(106)119-80(13,14)15)93-61(102)44-88-70(108)56(35-31-38-85-77(83)98-122(116,117)68-49(5)48(4)67-55(50(68)6)43-82(19,20)120-67)94-74(112)65(47(3)22-2)96-69(107)51(7)90-71(109)57(92-60(101)36-27-24-29-39-89-99-84)34-28-30-37-86-78(115)121-81(16,17)18/h1,23,25-26,32-33,47,51-53,56-59,65-66H,22,24,27-31,34-46H2,2-20H3,(H,86,115)(H,87,103)(H,88,108)(H,90,109)(H,91,110)(H,92,101)(H,93,102)(H,94,112)(H,95,113)(H,96,107)(H,97,111)(H,104,105)(H3,83,85,98)/t47-,51-,52-,53+,56-,57-,58-,59-,65-,66-/m0/s1
InChIKeyIIZNMDSYNLXDCR-OMMQJULRSA-N
MW1734.10 g/mol
LogP3.19
Rot. Bonds48

About 2-[[2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-(6-azidohexanoylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]pentanoyl]amino]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]-prop-2-ynylamino]acetyl]amino]acetic acid

2-[[2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-(6-azidohexanoylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]pentanoyl]amino]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]-prop-2-ynylamino]acetyl]amino]acetic acid (PubChem CID 42612250) has the molecular formula C82H128N18O21S and a molecular weight of 1734.10 g/mol. Its IUPAC name is 2-[[2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-(6-azidohexanoylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]pentanoyl]amino]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]-prop-2-ynylamino]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-(6-azidohexanoylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]pentanoyl]amino]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]-prop-2-ynylamino]acetyl]amino]acetic acid
PubChem CID42612250
Molecular FormulaC82H128N18O21S
Molecular Weight1734.10 g/mol
Exact Mass1732.92
IUPAC Name2-[[2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-(6-azidohexanoylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]pentanoyl]amino]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]-prop-2-ynylamino]acetyl]amino]acetic acid
SMILESC#CCN(CC(=O)NCC(=O)O)C(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)CNC(=O)[C@H](CCC/N=C(\N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CC(C)(C)O2)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)CCCCCN=[N+]=[N-])[C@@H](C)CC)[C@@H](C)OC(C)(C)C
InChIInChI=1S/C82H128N18O21S/c1-21-40-100(46-62(103)87-45-63(104)105)76(114)52(8)91-72(110)58(41-54-32-25-23-26-33-54)95-75(113)66(53(9)118-79(10,11)12)97-73(111)59(42-64(106)119-80(13,14)15)93-61(102)44-88-70(108)56(35-31-38-85-77(83)98-122(116,117)68-49(5)48(4)67-55(50(68)6)43-82(19,20)120-67)94-74(112)65(47(3)22-2)96-69(107)51(7)90-71(109)57(92-60(101)36-27-24-29-39-89-99-84)34-28-30-37-86-78(115)121-81(16,17)18/h1,23,25-26,32-33,47,51-53,56-59,65-66H,22,24,27-31,34-46H2,2-20H3,(H,86,115)(H,87,103)(H,88,108)(H,90,109)(H,91,110)(H,92,101)(H,93,102)(H,94,112)(H,95,113)(H,96,107)(H,97,111)(H,104,105)(H3,83,85,98)/t47-,51-,52-,53+,56-,57-,58-,59-,65-,66-/m0/s1
InChIKeyIIZNMDSYNLXDCR-OMMQJULRSA-N
XLogP3.19
TPSA565.01 Ų
H-Bond Donors14
H-Bond Acceptors22
Rotatable Bonds48
Heavy Atoms122
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001734.10
LogP ≤ 53.19
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1022

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': 'imine_1', 'substructure': 'N/A'}

Analyze 2-[[2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-(6-azidohexanoylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]pentanoyl]amino]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]-prop-2-ynylamino]acetyl]amino]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-(6-azidohexanoylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]pentanoyl]amino]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]-prop-2-ynylamino]acetyl]amino]acetic acid?
The IUPAC name of 2-[[2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-(6-azidohexanoylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]pentanoyl]amino]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]-prop-2-ynylamino]acetyl]amino]acetic acid (CID 42612250) is 2-[[2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-(6-azidohexanoylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]pentanoyl]amino]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]-prop-2-ynylamino]acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-(6-azidohexanoylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]pentanoyl]amino]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]-prop-2-ynylamino]acetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-(6-azidohexanoylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]pentanoyl]amino]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]-prop-2-ynylamino]acetyl]amino]acetic acid is C#CCN(CC(=O)NCC(=O)O)C(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)CNC(=O)[C@H](CCC/N=C(\N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CC(C)(C)O2)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)CCCCCN=[N+]=[N-])[C@@H](C)CC)[C@@H](C)OC(C)(C)C.
What is the InChIKey of 2-[[2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-(6-azidohexanoylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]pentanoyl]amino]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]-prop-2-ynylamino]acetyl]amino]acetic acid?
The InChIKey is IIZNMDSYNLXDCR-OMMQJULRSA-N. The full InChI is InChI=1S/C82H128N18O21S/c1-21-40-100(46-62(103)87-45-63(104)105)76(114)52(8)91-72(110)58(41-54-32-25-23-26-33-54)95-75(113)66(53(9)118-79(10,11)12)97-73(111)59(42-64(106)119-80(13,14)15)93-61(102)44-88-70(108)56(35-31-38-85-77(83)98-122(116,117)68-49(5)48(4)67-55(50(68)6)43-82(19,20)120-67)94-74(112)65(47(3)22-2)96-69(107)51(7)90-71(109)57(92-60(101)36-27-24-29-39-89-99-84)34-28-30-37-86-78(115)121-81(16,17)18/h1,23,25-26,32-33,47,51-53,56-59,65-66H,22,24,27-31,34-46H2,2-20H3,(H,86,115)(H,87,103)(H,88,108)(H,90,109)(H,91,110)(H,92,101)(H,93,102)(H,94,112)(H,95,113)(H,96,107)(H,97,111)(H,104,105)(H3,83,85,98)/t47-,51-,52-,53+,56-,57-,58-,59-,65-,66-/m0/s1.
What are the key properties of 2-[[2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-(6-azidohexanoylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]pentanoyl]amino]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]-prop-2-ynylamino]acetyl]amino]acetic acid?
2-[[2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-(6-azidohexanoylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]pentanoyl]amino]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]-prop-2-ynylamino]acetyl]amino]acetic acid has a molecular weight of 1734.10 g/mol, XLogP of 3.19, 48 rotatable bonds, 14 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-(6-azidohexanoylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]pentanoyl]amino]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]-prop-2-ynylamino]acetyl]amino]acetic acid is sourced from PubChem (CID 42612250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).