(2R)-2-amino-5-[2-[[3-[[(2S)-4-amino-1-[[(2R,3R)-1-[[4-amino-1-oxo-1-[[(3R,6R,9R,12R,18R,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1S)-1-hydroxyethyl]-12-(2-methylpropyl)-2,8,11,14,17,20-hexaoxo-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]-3-oxopropyl]-[6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-pyridin-2-ylethenyl]indazole-1-carbonyl]amino]ethyl-methylamino]-5-oxopentanoic acid

C81H119N23O17S — CID 168722175

About (2R)-2-amino-5-[2-[[3-[[(2S)-4-amino-1-[[(2R,3R)-1-[[4-amino-1-oxo-1-[[(3R,6R,9R,12R,18R,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1S)-1-hydroxyethyl]-12-(2-methylpropyl)-2,8,11,14,17,20-hexaoxo-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]-3-oxopropyl]-[6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-pyridin-2-ylethenyl]indazole-1-carbonyl]amino]ethyl-methylamino]-5-oxopentanoic acid

(2R)-2-amino-5-[2-[[3-[[(2S)-4-amino-1-[[(2R,3R)-1-[[4-amino-1-oxo-1-[[(3R,6R,9R,12R,18R,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1S)-1-hydroxyethyl]-12-(2-methylpropyl)-2,8,11,14,17,20-hexaoxo-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]-3-oxopropyl]-[6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-pyridin-2-ylethenyl]indazole-1-carbonyl]amino]ethyl-methylamino]-5-oxopentanoic acid (PubChem CID 168722175) has the molecular formula C81H119N23O17S and a molecular weight of 1719.05 g/mol. Its IUPAC name is (2R)-2-amino-5-[2-[[3-[[(2S)-4-amino-1-[[(2R,3R)-1-[[4-amino-1-oxo-1-[[(3R,6R,9R,12R,18R,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1S)-1-hydroxyethyl]-12-(2-methylpropyl)-2,8,11,14,17,20-hexaoxo-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]-3-oxopropyl]-[6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-pyridin-2-ylethenyl]indazole-1-carbonyl]amino]ethyl-methylamino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2R)-2-amino-5-[2-[[3-[[(2S)-4-amino-1-[[(2R,3R)-1-[[4-amino-1-oxo-1-[[(3R,6R,9R,12R,18R,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1S)-1-hydroxyethyl]-12-(2-methylpropyl)-2,8,11,14,17,20-hexaoxo-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]-3-oxopropyl]-[6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-pyridin-2-ylethenyl]indazole-1-carbonyl]amino]ethyl-methylamino]-5-oxopentanoic acid
• PubChem CID: 168722175
• Molecular Formula: C81H119N23O17S
• Molecular Weight: 1719.05 g/mol
• Exact Mass: 1717.89
• IUPAC Name: (2R)-2-amino-5-[2-[[3-[[(2S)-4-amino-1-[[(2R,3R)-1-[[4-amino-1-oxo-1-[[(3R,6R,9R,12R,18R,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1S)-1-hydroxyethyl]-12-(2-methylpropyl)-2,8,11,14,17,20-hexaoxo-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]-3-oxopropyl]-[6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-pyridin-2-ylethenyl]indazole-1-carbonyl]amino]ethyl-methylamino]-5-oxopentanoic acid
• SMILES: CNC(=O)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)nn(C(=O)N(CCC(=O)N[C@@H](CCN)C(=O)N[C@@H](C(=O)NC(CCN)C(=O)N[C@H]3CCNC(=O)[C@@H]([C@H](C)O)NC[C@@H](CCN)NC(=O)[C@@H](CCN)NC(=O)[C@@H](CC(C)C)NC(=O)C(Cc4ccccc4)NC(=O)[C@@H](CCN)NC3=O)[C@@H](C)O)CCN(C)C(=O)CC[C@@H](N)C(=O)O)c2c1
• InChI: InChI=1S/C81H119N23O17S/c1-46(2)42-62-76(115)95-58(27-34-84)71(110)92-51(25-32-82)45-91-68(47(3)105)78(117)90-38-30-61(74(113)94-59(28-35-85)73(112)99-63(77(116)98-62)43-49-14-8-7-9-15-49)96-72(111)60(29-36-86)97-79(118)69(48(4)106)100-75(114)57(26-33-83)93-66(107)31-39-103(41-40-102(6)67(108)24-22-55(87)80(119)120)81(121)104-64-44-52(122-65-18-11-10-17-54(65)70(109)88-5)20-21-53(64)56(101-104)23-19-50-16-12-13-37-89-50/h7-21,23,37,44,46-48,51,55,57-63,68-69,91,105-106H,22,24-36,38-43,45,82-87H2,1-6H3,(H,88,109)(H,90,117)(H,92,110)(H,93,107)(H,94,113)(H,95,115)(H,96,111)(H,97,118)(H,98,116)(H,99,112)(H,100,114)(H,119,120)/b23-19+/t47-,48+,51+,55+,57-,58+,59+,60?,61-,62+,63?,68+,69+/m0/s1
• InChIKey: AHAOCOFXFHOAJG-XZIUTWKJSA-N
• XLogP: -3.94
• TPSA: 637.34 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 27
• Rotatable Bonds: 38
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1719.05
LogP ≤ 5	-3.94
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	27

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-5-[2-[[3-[[(2S)-4-amino-1-[[(2R,3R)-1-[[4-amino-1-oxo-1-[[(3R,6R,9R,12R,18R,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1S)-1-hydroxyethyl]-12-(2-methylpropyl)-2,8,11,14,17,20-hexaoxo-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]-3-oxopropyl]-[6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-pyridin-2-ylethenyl]indazole-1-carbonyl]amino]ethyl-methylamino]-5-oxopentanoic acid?

The IUPAC name of (2R)-2-amino-5-[2-[[3-[[(2S)-4-amino-1-[[(2R,3R)-1-[[4-amino-1-oxo-1-[[(3R,6R,9R,12R,18R,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1S)-1-hydroxyethyl]-12-(2-methylpropyl)-2,8,11,14,17,20-hexaoxo-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]-3-oxopropyl]-[6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-pyridin-2-ylethenyl]indazole-1-carbonyl]amino]ethyl-methylamino]-5-oxopentanoic acid (CID 168722175) is (2R)-2-amino-5-[2-[[3-[[(2S)-4-amino-1-[[(2R,3R)-1-[[4-amino-1-oxo-1-[[(3R,6R,9R,12R,18R,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1S)-1-hydroxyethyl]-12-(2-methylpropyl)-2,8,11,14,17,20-hexaoxo-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]-3-oxopropyl]-[6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-pyridin-2-ylethenyl]indazole-1-carbonyl]amino]ethyl-methylamino]-5-oxopentanoic acid.

What is the SMILES notation for (2R)-2-amino-5-[2-[[3-[[(2S)-4-amino-1-[[(2R,3R)-1-[[4-amino-1-oxo-1-[[(3R,6R,9R,12R,18R,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1S)-1-hydroxyethyl]-12-(2-methylpropyl)-2,8,11,14,17,20-hexaoxo-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]-3-oxopropyl]-[6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-pyridin-2-ylethenyl]indazole-1-carbonyl]amino]ethyl-methylamino]-5-oxopentanoic acid?

The canonical SMILES for (2R)-2-amino-5-[2-[[3-[[(2S)-4-amino-1-[[(2R,3R)-1-[[4-amino-1-oxo-1-[[(3R,6R,9R,12R,18R,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1S)-1-hydroxyethyl]-12-(2-methylpropyl)-2,8,11,14,17,20-hexaoxo-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]-3-oxopropyl]-[6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-pyridin-2-ylethenyl]indazole-1-carbonyl]amino]ethyl-methylamino]-5-oxopentanoic acid is CNC(=O)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)nn(C(=O)N(CCC(=O)N[C@@H](CCN)C(=O)N[C@@H](C(=O)NC(CCN)C(=O)N[C@H]3CCNC(=O)[C@@H]([C@H](C)O)NC[C@@H](CCN)NC(=O)[C@@H](CCN)NC(=O)[C@@H](CC(C)C)NC(=O)C(Cc4ccccc4)NC(=O)[C@@H](CCN)NC3=O)[C@@H](C)O)CCN(C)C(=O)CC[C@@H](N)C(=O)O)c2c1.

What is the InChIKey of (2R)-2-amino-5-[2-[[3-[[(2S)-4-amino-1-[[(2R,3R)-1-[[4-amino-1-oxo-1-[[(3R,6R,9R,12R,18R,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1S)-1-hydroxyethyl]-12-(2-methylpropyl)-2,8,11,14,17,20-hexaoxo-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]-3-oxopropyl]-[6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-pyridin-2-ylethenyl]indazole-1-carbonyl]amino]ethyl-methylamino]-5-oxopentanoic acid?

The InChIKey is AHAOCOFXFHOAJG-XZIUTWKJSA-N. The full InChI is InChI=1S/C81H119N23O17S/c1-46(2)42-62-76(115)95-58(27-34-84)71(110)92-51(25-32-82)45-91-68(47(3)105)78(117)90-38-30-61(74(113)94-59(28-35-85)73(112)99-63(77(116)98-62)43-49-14-8-7-9-15-49)96-72(111)60(29-36-86)97-79(118)69(48(4)106)100-75(114)57(26-33-83)93-66(107)31-39-103(41-40-102(6)67(108)24-22-55(87)80(119)120)81(121)104-64-44-52(122-65-18-11-10-17-54(65)70(109)88-5)20-21-53(64)56(101-104)23-19-50-16-12-13-37-89-50/h7-21,23,37,44,46-48,51,55,57-63,68-69,91,105-106H,22,24-36,38-43,45,82-87H2,1-6H3,(H,88,109)(H,90,117)(H,92,110)(H,93,107)(H,94,113)(H,95,115)(H,96,111)(H,97,118)(H,98,116)(H,99,112)(H,100,114)(H,119,120)/b23-19+/t47-,48+,51+,55+,57-,58+,59+,60?,61-,62+,63?,68+,69+/m0/s1.

What are the key properties of (2R)-2-amino-5-[2-[[3-[[(2S)-4-amino-1-[[(2R,3R)-1-[[4-amino-1-oxo-1-[[(3R,6R,9R,12R,18R,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1S)-1-hydroxyethyl]-12-(2-methylpropyl)-2,8,11,14,17,20-hexaoxo-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]-3-oxopropyl]-[6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-pyridin-2-ylethenyl]indazole-1-carbonyl]amino]ethyl-methylamino]-5-oxopentanoic acid?

(2R)-2-amino-5-[2-[[3-[[(2S)-4-amino-1-[[(2R,3R)-1-[[4-amino-1-oxo-1-[[(3R,6R,9R,12R,18R,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1S)-1-hydroxyethyl]-12-(2-methylpropyl)-2,8,11,14,17,20-hexaoxo-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]-3-oxopropyl]-[6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-pyridin-2-ylethenyl]indazole-1-carbonyl]amino]ethyl-methylamino]-5-oxopentanoic acid has a molecular weight of 1719.05 g/mol, XLogP of -3.94, 38 rotatable bonds, 21 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-amino-5-[2-[[3-[[(2S)-4-amino-1-[[(2R,3R)-1-[[4-amino-1-oxo-1-[[(3R,6R,9R,12R,18R,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1S)-1-hydroxyethyl]-12-(2-methylpropyl)-2,8,11,14,17,20-hexaoxo-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]-3-oxopropyl]-[6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-pyridin-2-ylethenyl]indazole-1-carbonyl]amino]ethyl-methylamino]-5-oxopentanoic acid is sourced from PubChem (CID 168722175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).