(2S)-2-amino-N-[(3S,6S,9S,12S,15S,18S,21S,22R)-15-[3-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]propyl]-3,22-dimethyl-18-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-6-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-9-[3-oxo-3-(tritylamino)propyl]-1-oxa-4,7,10,13,16,19-hexazacyclodocos-21-yl]pentanediamide

C82H113N13O16S — CID 56658119

IUPAC(2S)-2-amino-N-[(3S,6S,9S,12S,15S,18S,21S,22R)-15-[3-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]propyl]-3,22-dimethyl-18-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-6-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-9-[3-oxo-3-(tritylamino)propyl]-1-oxa-4,7,10,13,16,19-hexazacyclodocos-21-yl]pentanediamide
SMILESCc1c(C)c(S(=O)(=O)N/C(N)=N/CCC[C@@H]2NC(=O)[C@H]([C@@H](C)OC(C)(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(N)=O)[C@@H](C)OC(=O)[C@H](C)NC(=O)[C@H](Cc3ccc(OC(C)(C)C)cc3)NC(=O)[C@H](CCC(=O)NC(c3ccccc3)(c3ccccc3)c3ccccc3)NC(=O)[C@H](CC(C)C)NC2=O)c(C)c2c1OC(C)(C)C2
InChIInChI=1S/C82H113N13O16S/c1-46(2)43-62-74(102)88-61(39-41-65(97)94-82(54-27-20-17-21-28-54,55-29-22-18-23-30-55)56-31-24-19-25-32-56)72(100)91-63(44-53-34-36-57(37-35-53)110-80(12,13)14)73(101)87-50(6)77(105)108-51(7)66(92-70(98)59(83)38-40-64(84)96)76(104)93-67(52(8)109-79(9,10)11)75(103)89-60(71(99)90-62)33-26-42-86-78(85)95-112(106,107)69-48(4)47(3)68-58(49(69)5)45-81(15,16)111-68/h17-25,27-32,34-37,46,50-52,59-63,66-67H,26,33,38-45,83H2,1-16H3,(H2,84,96)(H,87,101)(H,88,102)(H,89,103)(H,90,99)(H,91,100)(H,92,98)(H,93,104)(H,94,97)(H3,85,86,95)/t50-,51+,52+,59-,60-,61-,62-,63-,66-,67-/m0/s1
InChIKeyIMHBVQSRDHQIDQ-UJOJSNTPSA-N
MW1568.95 g/mol
LogP5.21
Rot. Bonds25

About (2S)-2-amino-N-[(3S,6S,9S,12S,15S,18S,21S,22R)-15-[3-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]propyl]-3,22-dimethyl-18-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-6-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-9-[3-oxo-3-(tritylamino)propyl]-1-oxa-4,7,10,13,16,19-hexazacyclodocos-21-yl]pentanediamide

(2S)-2-amino-N-[(3S,6S,9S,12S,15S,18S,21S,22R)-15-[3-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]propyl]-3,22-dimethyl-18-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-6-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-9-[3-oxo-3-(tritylamino)propyl]-1-oxa-4,7,10,13,16,19-hexazacyclodocos-21-yl]pentanediamide (PubChem CID 56658119) has the molecular formula C82H113N13O16S and a molecular weight of 1568.95 g/mol. Its IUPAC name is (2S)-2-amino-N-[(3S,6S,9S,12S,15S,18S,21S,22R)-15-[3-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]propyl]-3,22-dimethyl-18-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-6-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-9-[3-oxo-3-(tritylamino)propyl]-1-oxa-4,7,10,13,16,19-hexazacyclodocos-21-yl]pentanediamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(3S,6S,9S,12S,15S,18S,21S,22R)-15-[3-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]propyl]-3,22-dimethyl-18-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-6-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-9-[3-oxo-3-(tritylamino)propyl]-1-oxa-4,7,10,13,16,19-hexazacyclodocos-21-yl]pentanediamide
PubChem CID56658119
Molecular FormulaC82H113N13O16S
Molecular Weight1568.95 g/mol
Exact Mass1567.81
IUPAC Name(2S)-2-amino-N-[(3S,6S,9S,12S,15S,18S,21S,22R)-15-[3-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]propyl]-3,22-dimethyl-18-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-6-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-9-[3-oxo-3-(tritylamino)propyl]-1-oxa-4,7,10,13,16,19-hexazacyclodocos-21-yl]pentanediamide
SMILESCc1c(C)c(S(=O)(=O)N/C(N)=N/CCC[C@@H]2NC(=O)[C@H]([C@@H](C)OC(C)(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(N)=O)[C@@H](C)OC(=O)[C@H](C)NC(=O)[C@H](Cc3ccc(OC(C)(C)C)cc3)NC(=O)[C@H](CCC(=O)NC(c3ccccc3)(c3ccccc3)c3ccccc3)NC(=O)[C@H](CC(C)C)NC2=O)c(C)c2c1OC(C)(C)C2
InChIInChI=1S/C82H113N13O16S/c1-46(2)43-62-74(102)88-61(39-41-65(97)94-82(54-27-20-17-21-28-54,55-29-22-18-23-30-55)56-31-24-19-25-32-56)72(100)91-63(44-53-34-36-57(37-35-53)110-80(12,13)14)73(101)87-50(6)77(105)108-51(7)66(92-70(98)59(83)38-40-64(84)96)76(104)93-67(52(8)109-79(9,10)11)75(103)89-60(71(99)90-62)33-26-42-86-78(85)95-112(106,107)69-48(4)47(3)68-58(49(69)5)45-81(15,16)111-68/h17-25,27-32,34-37,46,50-52,59-63,66-67H,26,33,38-45,83H2,1-16H3,(H2,84,96)(H,87,101)(H,88,102)(H,89,103)(H,90,99)(H,91,100)(H,92,98)(H,93,104)(H,94,97)(H3,85,86,95)/t50-,51+,52+,59-,60-,61-,62-,63-,66-,67-/m0/s1
InChIKeyIMHBVQSRDHQIDQ-UJOJSNTPSA-N
XLogP5.21
TPSA440.45 Ų
H-Bond Donors12
H-Bond Acceptors18
Rotatable Bonds25
Heavy Atoms112
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001568.95
LogP ≤ 55.21
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze (2S)-2-amino-N-[(3S,6S,9S,12S,15S,18S,21S,22R)-15-[3-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]propyl]-3,22-dimethyl-18-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-6-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-9-[3-oxo-3-(tritylamino)propyl]-1-oxa-4,7,10,13,16,19-hexazacyclodocos-21-yl]pentanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(3S,6S,9S,12S,15S,18S,21S,22R)-15-[3-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]propyl]-3,22-dimethyl-18-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-6-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-9-[3-oxo-3-(tritylamino)propyl]-1-oxa-4,7,10,13,16,19-hexazacyclodocos-21-yl]pentanediamide?
The IUPAC name of (2S)-2-amino-N-[(3S,6S,9S,12S,15S,18S,21S,22R)-15-[3-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]propyl]-3,22-dimethyl-18-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-6-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-9-[3-oxo-3-(tritylamino)propyl]-1-oxa-4,7,10,13,16,19-hexazacyclodocos-21-yl]pentanediamide (CID 56658119) is (2S)-2-amino-N-[(3S,6S,9S,12S,15S,18S,21S,22R)-15-[3-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]propyl]-3,22-dimethyl-18-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-6-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-9-[3-oxo-3-(tritylamino)propyl]-1-oxa-4,7,10,13,16,19-hexazacyclodocos-21-yl]pentanediamide.
What is the SMILES notation for (2S)-2-amino-N-[(3S,6S,9S,12S,15S,18S,21S,22R)-15-[3-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]propyl]-3,22-dimethyl-18-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-6-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-9-[3-oxo-3-(tritylamino)propyl]-1-oxa-4,7,10,13,16,19-hexazacyclodocos-21-yl]pentanediamide?
The canonical SMILES for (2S)-2-amino-N-[(3S,6S,9S,12S,15S,18S,21S,22R)-15-[3-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]propyl]-3,22-dimethyl-18-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-6-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-9-[3-oxo-3-(tritylamino)propyl]-1-oxa-4,7,10,13,16,19-hexazacyclodocos-21-yl]pentanediamide is Cc1c(C)c(S(=O)(=O)N/C(N)=N/CCC[C@@H]2NC(=O)[C@H]([C@@H](C)OC(C)(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(N)=O)[C@@H](C)OC(=O)[C@H](C)NC(=O)[C@H](Cc3ccc(OC(C)(C)C)cc3)NC(=O)[C@H](CCC(=O)NC(c3ccccc3)(c3ccccc3)c3ccccc3)NC(=O)[C@H](CC(C)C)NC2=O)c(C)c2c1OC(C)(C)C2.
What is the InChIKey of (2S)-2-amino-N-[(3S,6S,9S,12S,15S,18S,21S,22R)-15-[3-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]propyl]-3,22-dimethyl-18-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-6-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-9-[3-oxo-3-(tritylamino)propyl]-1-oxa-4,7,10,13,16,19-hexazacyclodocos-21-yl]pentanediamide?
The InChIKey is IMHBVQSRDHQIDQ-UJOJSNTPSA-N. The full InChI is InChI=1S/C82H113N13O16S/c1-46(2)43-62-74(102)88-61(39-41-65(97)94-82(54-27-20-17-21-28-54,55-29-22-18-23-30-55)56-31-24-19-25-32-56)72(100)91-63(44-53-34-36-57(37-35-53)110-80(12,13)14)73(101)87-50(6)77(105)108-51(7)66(92-70(98)59(83)38-40-64(84)96)76(104)93-67(52(8)109-79(9,10)11)75(103)89-60(71(99)90-62)33-26-42-86-78(85)95-112(106,107)69-48(4)47(3)68-58(49(69)5)45-81(15,16)111-68/h17-25,27-32,34-37,46,50-52,59-63,66-67H,26,33,38-45,83H2,1-16H3,(H2,84,96)(H,87,101)(H,88,102)(H,89,103)(H,90,99)(H,91,100)(H,92,98)(H,93,104)(H,94,97)(H3,85,86,95)/t50-,51+,52+,59-,60-,61-,62-,63-,66-,67-/m0/s1.
What are the key properties of (2S)-2-amino-N-[(3S,6S,9S,12S,15S,18S,21S,22R)-15-[3-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]propyl]-3,22-dimethyl-18-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-6-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-9-[3-oxo-3-(tritylamino)propyl]-1-oxa-4,7,10,13,16,19-hexazacyclodocos-21-yl]pentanediamide?
(2S)-2-amino-N-[(3S,6S,9S,12S,15S,18S,21S,22R)-15-[3-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]propyl]-3,22-dimethyl-18-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-6-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-9-[3-oxo-3-(tritylamino)propyl]-1-oxa-4,7,10,13,16,19-hexazacyclodocos-21-yl]pentanediamide has a molecular weight of 1568.95 g/mol, XLogP of 5.21, 25 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(3S,6S,9S,12S,15S,18S,21S,22R)-15-[3-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]propyl]-3,22-dimethyl-18-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-6-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-9-[3-oxo-3-(tritylamino)propyl]-1-oxa-4,7,10,13,16,19-hexazacyclodocos-21-yl]pentanediamide is sourced from PubChem (CID 56658119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).