[4-[[(2S)-2-[[(2S)-2-[[5-[[(2R,3S)-1-[[(2R)-4-amino-1-oxo-1-[[(3R,6R,9R,12R,15S,18R,21R)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1S)-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]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[[1-[[6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-pyridin-2-ylethenyl]indazole-1-carbonyl]amino]cyclobutyl]methyl]carbamate

C95H133N25O20S — CID 168722025

About [4-[[(2S)-2-[[(2S)-2-[[5-[[(2R,3S)-1-[[(2R)-4-amino-1-oxo-1-[[(3R,6R,9R,12R,15S,18R,21R)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1S)-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]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[[1-[[6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-pyridin-2-ylethenyl]indazole-1-carbonyl]amino]cyclobutyl]methyl]carbamate

[4-[[(2S)-2-[[(2S)-2-[[5-[[(2R,3S)-1-[[(2R)-4-amino-1-oxo-1-[[(3R,6R,9R,12R,15S,18R,21R)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1S)-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]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[[1-[[6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-pyridin-2-ylethenyl]indazole-1-carbonyl]amino]cyclobutyl]methyl]carbamate (PubChem CID 168722025) has the molecular formula C95H133N25O20S and a molecular weight of 1977.33 g/mol. Its IUPAC name is [4-[[(2S)-2-[[(2S)-2-[[5-[[(2R,3S)-1-[[(2R)-4-amino-1-oxo-1-[[(3R,6R,9R,12R,15S,18R,21R)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1S)-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]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[[1-[[6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-pyridin-2-ylethenyl]indazole-1-carbonyl]amino]cyclobutyl]methyl]carbamate.

Molecular Properties

• Compound Name: [4-[[(2S)-2-[[(2S)-2-[[5-[[(2R,3S)-1-[[(2R)-4-amino-1-oxo-1-[[(3R,6R,9R,12R,15S,18R,21R)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1S)-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]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[[1-[[6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-pyridin-2-ylethenyl]indazole-1-carbonyl]amino]cyclobutyl]methyl]carbamate
• PubChem CID: 168722025
• Molecular Formula: C95H133N25O20S
• Molecular Weight: 1977.33 g/mol
• Exact Mass: 1975.99
• IUPAC Name: [4-[[(2S)-2-[[(2S)-2-[[5-[[(2R,3S)-1-[[(2R)-4-amino-1-oxo-1-[[(3R,6R,9R,12R,15S,18R,21R)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1S)-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]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[[1-[[6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-pyridin-2-ylethenyl]indazole-1-carbonyl]amino]cyclobutyl]methyl]carbamate
• SMILES: CNC(=O)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)nn(C(=O)NC3(CNC(=O)OCc4ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCC(=O)N[C@@H](C(=O)N[C@H](CCN)C(=O)N[C@@H]5CCNC(=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](Cc6ccccc6)NC(=O)[C@@H](CCN)NC5=O)[C@H](C)O)C(C)C)cc4)CCC3)c2c1
• InChI: InChI=1S/C95H133N25O20S/c1-53(2)48-71-87(132)109-66(34-41-96)82(127)108-69(37-44-99)86(131)117-78(55(5)121)89(134)103-47-38-70(85(130)107-67(35-42-97)84(129)114-72(88(133)113-71)49-57-18-9-8-10-19-57)110-83(128)68(36-43-98)112-91(136)79(56(6)122)116-76(124)25-15-24-75(123)115-77(54(3)4)90(135)111-65(22-16-46-104-92(100)137)81(126)106-60-28-26-58(27-29-60)51-140-94(139)105-52-95(39-17-40-95)118-93(138)120-73-50-61(141-74-23-12-11-21-63(74)80(125)101-7)31-32-62(73)64(119-120)33-30-59-20-13-14-45-102-59/h8-14,18-21,23,26-33,45,50,53-56,65-72,77-79,121-122H,15-17,22,24-25,34-44,46-49,51-52,96-99H2,1-7H3,(H,101,125)(H,103,134)(H,105,139)(H,106,126)(H,107,130)(H,108,127)(H,109,132)(H,110,128)(H,111,135)(H,112,136)(H,113,133)(H,114,129)(H,115,123)(H,116,124)(H,117,131)(H,118,138)(H3,100,104,137)/b33-30+/t55-,56-,65-,66+,67+,68+,69+,70+,71+,72-,77-,78+,79+/m0/s1
• InChIKey: UWHAOZFFCNSZLT-VTFLOEHKSA-N
• XLogP: -0.97
• TPSA: 705.20 Ų
• H-Bond Donors: 24
• H-Bond Acceptors: 28
• Rotatable Bonds: 43
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1977.33
LogP ≤ 5	-0.97
H-Bond Donors ≤ 5	24
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-2-[[(2S)-2-[[5-[[(2R,3S)-1-[[(2R)-4-amino-1-oxo-1-[[(3R,6R,9R,12R,15S,18R,21R)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1S)-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]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[[1-[[6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-pyridin-2-ylethenyl]indazole-1-carbonyl]amino]cyclobutyl]methyl]carbamate?

The IUPAC name of [4-[[(2S)-2-[[(2S)-2-[[5-[[(2R,3S)-1-[[(2R)-4-amino-1-oxo-1-[[(3R,6R,9R,12R,15S,18R,21R)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1S)-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]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[[1-[[6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-pyridin-2-ylethenyl]indazole-1-carbonyl]amino]cyclobutyl]methyl]carbamate (CID 168722025) is [4-[[(2S)-2-[[(2S)-2-[[5-[[(2R,3S)-1-[[(2R)-4-amino-1-oxo-1-[[(3R,6R,9R,12R,15S,18R,21R)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1S)-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]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[[1-[[6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-pyridin-2-ylethenyl]indazole-1-carbonyl]amino]cyclobutyl]methyl]carbamate.

What is the SMILES notation for [4-[[(2S)-2-[[(2S)-2-[[5-[[(2R,3S)-1-[[(2R)-4-amino-1-oxo-1-[[(3R,6R,9R,12R,15S,18R,21R)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1S)-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]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[[1-[[6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-pyridin-2-ylethenyl]indazole-1-carbonyl]amino]cyclobutyl]methyl]carbamate?

The canonical SMILES for [4-[[(2S)-2-[[(2S)-2-[[5-[[(2R,3S)-1-[[(2R)-4-amino-1-oxo-1-[[(3R,6R,9R,12R,15S,18R,21R)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1S)-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]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[[1-[[6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-pyridin-2-ylethenyl]indazole-1-carbonyl]amino]cyclobutyl]methyl]carbamate is CNC(=O)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)nn(C(=O)NC3(CNC(=O)OCc4ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCC(=O)N[C@@H](C(=O)N[C@H](CCN)C(=O)N[C@@H]5CCNC(=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](Cc6ccccc6)NC(=O)[C@@H](CCN)NC5=O)[C@H](C)O)C(C)C)cc4)CCC3)c2c1.

What is the InChIKey of [4-[[(2S)-2-[[(2S)-2-[[5-[[(2R,3S)-1-[[(2R)-4-amino-1-oxo-1-[[(3R,6R,9R,12R,15S,18R,21R)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1S)-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]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[[1-[[6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-pyridin-2-ylethenyl]indazole-1-carbonyl]amino]cyclobutyl]methyl]carbamate?

The InChIKey is UWHAOZFFCNSZLT-VTFLOEHKSA-N. The full InChI is InChI=1S/C95H133N25O20S/c1-53(2)48-71-87(132)109-66(34-41-96)82(127)108-69(37-44-99)86(131)117-78(55(5)121)89(134)103-47-38-70(85(130)107-67(35-42-97)84(129)114-72(88(133)113-71)49-57-18-9-8-10-19-57)110-83(128)68(36-43-98)112-91(136)79(56(6)122)116-76(124)25-15-24-75(123)115-77(54(3)4)90(135)111-65(22-16-46-104-92(100)137)81(126)106-60-28-26-58(27-29-60)51-140-94(139)105-52-95(39-17-40-95)118-93(138)120-73-50-61(141-74-23-12-11-21-63(74)80(125)101-7)31-32-62(73)64(119-120)33-30-59-20-13-14-45-102-59/h8-14,18-21,23,26-33,45,50,53-56,65-72,77-79,121-122H,15-17,22,24-25,34-44,46-49,51-52,96-99H2,1-7H3,(H,101,125)(H,103,134)(H,105,139)(H,106,126)(H,107,130)(H,108,127)(H,109,132)(H,110,128)(H,111,135)(H,112,136)(H,113,133)(H,114,129)(H,115,123)(H,116,124)(H,117,131)(H,118,138)(H3,100,104,137)/b33-30+/t55-,56-,65-,66+,67+,68+,69+,70+,71+,72-,77-,78+,79+/m0/s1.

What are the key properties of [4-[[(2S)-2-[[(2S)-2-[[5-[[(2R,3S)-1-[[(2R)-4-amino-1-oxo-1-[[(3R,6R,9R,12R,15S,18R,21R)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1S)-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]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[[1-[[6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-pyridin-2-ylethenyl]indazole-1-carbonyl]amino]cyclobutyl]methyl]carbamate?

[4-[[(2S)-2-[[(2S)-2-[[5-[[(2R,3S)-1-[[(2R)-4-amino-1-oxo-1-[[(3R,6R,9R,12R,15S,18R,21R)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1S)-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]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[[1-[[6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-pyridin-2-ylethenyl]indazole-1-carbonyl]amino]cyclobutyl]methyl]carbamate has a molecular weight of 1977.33 g/mol, XLogP of -0.97, 43 rotatable bonds, 24 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-2-[[(2S)-2-[[5-[[(2R,3S)-1-[[(2R)-4-amino-1-oxo-1-[[(3R,6R,9R,12R,15S,18R,21R)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1S)-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]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[[1-[[6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-pyridin-2-ylethenyl]indazole-1-carbonyl]amino]cyclobutyl]methyl]carbamate is sourced from PubChem (CID 168722025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).