N-[1-[[[2-[[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]disulfanyl]methyl]cyclobutyl]-N-methyl-6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-pyridin-2-ylethenyl]indazole-1-carboxamide

C78H111N21O15S3 — CID 168722104

IUPACN-[1-[[[2-[[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]disulfanyl]methyl]cyclobutyl]-N-methyl-6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-pyridin-2-ylethenyl]indazole-1-carboxamide
SMILESCNC(=O)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)nn(C(=O)N(C)C3(CSSCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]4CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc5ccccc5)NC(=O)[C@H](CCN)NC4=O)[C@@H](C)O)CCC3)c2c1
InChIInChI=1S/C78H111N21O15S3/c1-44(2)39-59-73(110)90-54(25-33-80)67(104)89-57(28-36-83)72(109)95-64(45(3)100)75(112)86-38-29-58(70(107)88-55(26-34-81)69(106)94-60(74(111)93-59)40-47-15-8-7-9-16-47)91-68(105)56(27-35-82)92-76(113)65(46(4)101)96-71(108)53(24-32-79)87-63(102)42-115-116-43-78(30-14-31-78)98(6)77(114)99-61-41-49(117-62-19-11-10-18-51(62)66(103)84-5)21-22-50(61)52(97-99)23-20-48-17-12-13-37-85-48/h7-13,15-23,37,41,44-46,53-60,64-65,100-101H,14,24-36,38-40,42-43,79-83H2,1-6H3,(H,84,103)(H,86,112)(H,87,102)(H,88,107)(H,89,104)(H,90,110)(H,91,105)(H,92,113)(H,93,111)(H,94,106)(H,95,109)(H,96,108)/b23-20+/t45-,46-,53+,54+,55+,56+,57+,58+,59+,60-,64+,65+/m1/s1
InChIKeyHCBYJCBFLVBCGR-IMZVXGFESA-N
MW1679.08 g/mol
LogP-1.52
Rot. Bonds34

About N-[1-[[[2-[[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]disulfanyl]methyl]cyclobutyl]-N-methyl-6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-pyridin-2-ylethenyl]indazole-1-carboxamide

N-[1-[[[2-[[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]disulfanyl]methyl]cyclobutyl]-N-methyl-6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-pyridin-2-ylethenyl]indazole-1-carboxamide (PubChem CID 168722104) has the molecular formula C78H111N21O15S3 and a molecular weight of 1679.08 g/mol. Its IUPAC name is N-[1-[[[2-[[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]disulfanyl]methyl]cyclobutyl]-N-methyl-6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-pyridin-2-ylethenyl]indazole-1-carboxamide.

Molecular Properties

Compound NameN-[1-[[[2-[[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]disulfanyl]methyl]cyclobutyl]-N-methyl-6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-pyridin-2-ylethenyl]indazole-1-carboxamide
PubChem CID168722104
Molecular FormulaC78H111N21O15S3
Molecular Weight1679.08 g/mol
Exact Mass1677.77
IUPAC NameN-[1-[[[2-[[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]disulfanyl]methyl]cyclobutyl]-N-methyl-6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-pyridin-2-ylethenyl]indazole-1-carboxamide
SMILESCNC(=O)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)nn(C(=O)N(C)C3(CSSCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]4CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc5ccccc5)NC(=O)[C@H](CCN)NC4=O)[C@@H](C)O)CCC3)c2c1
InChIInChI=1S/C78H111N21O15S3/c1-44(2)39-59-73(110)90-54(25-33-80)67(104)89-57(28-36-83)72(109)95-64(45(3)100)75(112)86-38-29-58(70(107)88-55(26-34-81)69(106)94-60(74(111)93-59)40-47-15-8-7-9-16-47)91-68(105)56(27-35-82)92-76(113)65(46(4)101)96-71(108)53(24-32-79)87-63(102)42-115-116-43-78(30-14-31-78)98(6)77(114)99-61-41-49(117-62-19-11-10-18-51(62)66(103)84-5)21-22-50(61)52(97-99)23-20-48-17-12-13-37-85-48/h7-13,15-23,37,41,44-46,53-60,64-65,100-101H,14,24-36,38-40,42-43,79-83H2,1-6H3,(H,84,103)(H,86,112)(H,87,102)(H,88,107)(H,89,104)(H,90,110)(H,91,105)(H,92,113)(H,93,111)(H,94,106)(H,95,109)(H,96,108)/b23-20+/t45-,46-,53+,54+,55+,56+,57+,58+,59+,60-,64+,65+/m1/s1
InChIKeyHCBYJCBFLVBCGR-IMZVXGFESA-N
XLogP-1.52
TPSA570.78 Ų
H-Bond Donors19
H-Bond Acceptors26
Rotatable Bonds34
Heavy Atoms117
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001679.08
LogP ≤ 5-1.52
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze N-[1-[[[2-[[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]disulfanyl]methyl]cyclobutyl]-N-methyl-6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-pyridin-2-ylethenyl]indazole-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[[[2-[[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]disulfanyl]methyl]cyclobutyl]-N-methyl-6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-pyridin-2-ylethenyl]indazole-1-carboxamide?
The IUPAC name of N-[1-[[[2-[[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]disulfanyl]methyl]cyclobutyl]-N-methyl-6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-pyridin-2-ylethenyl]indazole-1-carboxamide (CID 168722104) is N-[1-[[[2-[[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]disulfanyl]methyl]cyclobutyl]-N-methyl-6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-pyridin-2-ylethenyl]indazole-1-carboxamide.
What is the SMILES notation for N-[1-[[[2-[[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]disulfanyl]methyl]cyclobutyl]-N-methyl-6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-pyridin-2-ylethenyl]indazole-1-carboxamide?
The canonical SMILES for N-[1-[[[2-[[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]disulfanyl]methyl]cyclobutyl]-N-methyl-6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-pyridin-2-ylethenyl]indazole-1-carboxamide is CNC(=O)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)nn(C(=O)N(C)C3(CSSCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]4CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc5ccccc5)NC(=O)[C@H](CCN)NC4=O)[C@@H](C)O)CCC3)c2c1.
What is the InChIKey of N-[1-[[[2-[[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]disulfanyl]methyl]cyclobutyl]-N-methyl-6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-pyridin-2-ylethenyl]indazole-1-carboxamide?
The InChIKey is HCBYJCBFLVBCGR-IMZVXGFESA-N. The full InChI is InChI=1S/C78H111N21O15S3/c1-44(2)39-59-73(110)90-54(25-33-80)67(104)89-57(28-36-83)72(109)95-64(45(3)100)75(112)86-38-29-58(70(107)88-55(26-34-81)69(106)94-60(74(111)93-59)40-47-15-8-7-9-16-47)91-68(105)56(27-35-82)92-76(113)65(46(4)101)96-71(108)53(24-32-79)87-63(102)42-115-116-43-78(30-14-31-78)98(6)77(114)99-61-41-49(117-62-19-11-10-18-51(62)66(103)84-5)21-22-50(61)52(97-99)23-20-48-17-12-13-37-85-48/h7-13,15-23,37,41,44-46,53-60,64-65,100-101H,14,24-36,38-40,42-43,79-83H2,1-6H3,(H,84,103)(H,86,112)(H,87,102)(H,88,107)(H,89,104)(H,90,110)(H,91,105)(H,92,113)(H,93,111)(H,94,106)(H,95,109)(H,96,108)/b23-20+/t45-,46-,53+,54+,55+,56+,57+,58+,59+,60-,64+,65+/m1/s1.
What are the key properties of N-[1-[[[2-[[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]disulfanyl]methyl]cyclobutyl]-N-methyl-6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-pyridin-2-ylethenyl]indazole-1-carboxamide?
N-[1-[[[2-[[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]disulfanyl]methyl]cyclobutyl]-N-methyl-6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-pyridin-2-ylethenyl]indazole-1-carboxamide has a molecular weight of 1679.08 g/mol, XLogP of -1.52, 34 rotatable bonds, 19 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[[2-[[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]disulfanyl]methyl]cyclobutyl]-N-methyl-6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-pyridin-2-ylethenyl]indazole-1-carboxamide is sourced from PubChem (CID 168722104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).