N-[4-[[[2-[(6R,26R)-12-butan-2-yl-21-[(2R)-3,4-dihydroxybutan-2-yl]-26-hydroxy-6-[(3-methyl-1H-indol-2-yl)sulfinylmethyl]-2,5,8,11,14,17,20,23-octaoxo-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosan-3-yl]acetyl]amino]methyl]phenyl]-2-[[2-(ethylamino)acetyl]amino]propanamide

C53H75N13O15S — CID 169229748

About N-[4-[[[2-[(6R,26R)-12-butan-2-yl-21-[(2R)-3,4-dihydroxybutan-2-yl]-26-hydroxy-6-[(3-methyl-1H-indol-2-yl)sulfinylmethyl]-2,5,8,11,14,17,20,23-octaoxo-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosan-3-yl]acetyl]amino]methyl]phenyl]-2-[[2-(ethylamino)acetyl]amino]propanamide

N-[4-[[[2-[(6R,26R)-12-butan-2-yl-21-[(2R)-3,4-dihydroxybutan-2-yl]-26-hydroxy-6-[(3-methyl-1H-indol-2-yl)sulfinylmethyl]-2,5,8,11,14,17,20,23-octaoxo-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosan-3-yl]acetyl]amino]methyl]phenyl]-2-[[2-(ethylamino)acetyl]amino]propanamide (PubChem CID 169229748) has the molecular formula C53H75N13O15S and a molecular weight of 1166.33 g/mol. Its IUPAC name is N-[4-[[[2-[(6R,26R)-12-butan-2-yl-21-[(2R)-3,4-dihydroxybutan-2-yl]-26-hydroxy-6-[(3-methyl-1H-indol-2-yl)sulfinylmethyl]-2,5,8,11,14,17,20,23-octaoxo-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosan-3-yl]acetyl]amino]methyl]phenyl]-2-[[2-(ethylamino)acetyl]amino]propanamide.

Molecular Properties

• Compound Name: N-[4-[[[2-[(6R,26R)-12-butan-2-yl-21-[(2R)-3,4-dihydroxybutan-2-yl]-26-hydroxy-6-[(3-methyl-1H-indol-2-yl)sulfinylmethyl]-2,5,8,11,14,17,20,23-octaoxo-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosan-3-yl]acetyl]amino]methyl]phenyl]-2-[[2-(ethylamino)acetyl]amino]propanamide
• PubChem CID: 169229748
• Molecular Formula: C53H75N13O15S
• Molecular Weight: 1166.33 g/mol
• Exact Mass: 1165.52
• IUPAC Name: N-[4-[[[2-[(6R,26R)-12-butan-2-yl-21-[(2R)-3,4-dihydroxybutan-2-yl]-26-hydroxy-6-[(3-methyl-1H-indol-2-yl)sulfinylmethyl]-2,5,8,11,14,17,20,23-octaoxo-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosan-3-yl]acetyl]amino]methyl]phenyl]-2-[[2-(ethylamino)acetyl]amino]propanamide
• SMILES: CCNCC(=O)NC(C)C(=O)Nc1ccc(CNC(=O)CC2NC(=O)[C@H](CS(=O)c3[nH]c4ccccc4c3C)NC(=O)CNC(=O)C(C(C)CC)NC(=O)CNC(=O)CNC(=O)C([C@@H](C)C(O)CO)NC(=O)C3C[C@@H](O)CN3C2=O)cc1
• InChI: InChI=1S/C53H75N13O15S/c1-7-27(3)45-50(78)58-23-43(73)61-37(26-82(81)52-28(4)34-11-9-10-12-35(34)63-52)48(76)62-36(18-40(70)55-19-31-13-15-32(16-14-31)60-47(75)30(6)59-42(72)20-54-8-2)53(80)66-24-33(68)17-38(66)49(77)65-46(29(5)39(69)25-67)51(79)57-21-41(71)56-22-44(74)64-45/h9-16,27,29-30,33,36-39,45-46,54,63,67-69H,7-8,17-26H2,1-6H3,(H,55,70)(H,56,71)(H,57,79)(H,58,78)(H,59,72)(H,60,75)(H,61,73)(H,62,76)(H,64,74)(H,65,77)/t27?,29-,30?,33+,36?,37-,38?,39?,45?,46?,82?/m0/s1
• InChIKey: FRENYMBEYHPRBG-GLMZSTSHSA-N
• XLogP: -4.36
• TPSA: 416.89 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1166.33
LogP ≤ 5	-4.36
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of N-[4-[[[2-[(6R,26R)-12-butan-2-yl-21-[(2R)-3,4-dihydroxybutan-2-yl]-26-hydroxy-6-[(3-methyl-1H-indol-2-yl)sulfinylmethyl]-2,5,8,11,14,17,20,23-octaoxo-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosan-3-yl]acetyl]amino]methyl]phenyl]-2-[[2-(ethylamino)acetyl]amino]propanamide?

The IUPAC name of N-[4-[[[2-[(6R,26R)-12-butan-2-yl-21-[(2R)-3,4-dihydroxybutan-2-yl]-26-hydroxy-6-[(3-methyl-1H-indol-2-yl)sulfinylmethyl]-2,5,8,11,14,17,20,23-octaoxo-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosan-3-yl]acetyl]amino]methyl]phenyl]-2-[[2-(ethylamino)acetyl]amino]propanamide (CID 169229748) is N-[4-[[[2-[(6R,26R)-12-butan-2-yl-21-[(2R)-3,4-dihydroxybutan-2-yl]-26-hydroxy-6-[(3-methyl-1H-indol-2-yl)sulfinylmethyl]-2,5,8,11,14,17,20,23-octaoxo-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosan-3-yl]acetyl]amino]methyl]phenyl]-2-[[2-(ethylamino)acetyl]amino]propanamide.

What is the SMILES notation for N-[4-[[[2-[(6R,26R)-12-butan-2-yl-21-[(2R)-3,4-dihydroxybutan-2-yl]-26-hydroxy-6-[(3-methyl-1H-indol-2-yl)sulfinylmethyl]-2,5,8,11,14,17,20,23-octaoxo-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosan-3-yl]acetyl]amino]methyl]phenyl]-2-[[2-(ethylamino)acetyl]amino]propanamide?

The canonical SMILES for N-[4-[[[2-[(6R,26R)-12-butan-2-yl-21-[(2R)-3,4-dihydroxybutan-2-yl]-26-hydroxy-6-[(3-methyl-1H-indol-2-yl)sulfinylmethyl]-2,5,8,11,14,17,20,23-octaoxo-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosan-3-yl]acetyl]amino]methyl]phenyl]-2-[[2-(ethylamino)acetyl]amino]propanamide is CCNCC(=O)NC(C)C(=O)Nc1ccc(CNC(=O)CC2NC(=O)[C@H](CS(=O)c3[nH]c4ccccc4c3C)NC(=O)CNC(=O)C(C(C)CC)NC(=O)CNC(=O)CNC(=O)C([C@@H](C)C(O)CO)NC(=O)C3C[C@@H](O)CN3C2=O)cc1.

What is the InChIKey of N-[4-[[[2-[(6R,26R)-12-butan-2-yl-21-[(2R)-3,4-dihydroxybutan-2-yl]-26-hydroxy-6-[(3-methyl-1H-indol-2-yl)sulfinylmethyl]-2,5,8,11,14,17,20,23-octaoxo-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosan-3-yl]acetyl]amino]methyl]phenyl]-2-[[2-(ethylamino)acetyl]amino]propanamide?

The InChIKey is FRENYMBEYHPRBG-GLMZSTSHSA-N. The full InChI is InChI=1S/C53H75N13O15S/c1-7-27(3)45-50(78)58-23-43(73)61-37(26-82(81)52-28(4)34-11-9-10-12-35(34)63-52)48(76)62-36(18-40(70)55-19-31-13-15-32(16-14-31)60-47(75)30(6)59-42(72)20-54-8-2)53(80)66-24-33(68)17-38(66)49(77)65-46(29(5)39(69)25-67)51(79)57-21-41(71)56-22-44(74)64-45/h9-16,27,29-30,33,36-39,45-46,54,63,67-69H,7-8,17-26H2,1-6H3,(H,55,70)(H,56,71)(H,57,79)(H,58,78)(H,59,72)(H,60,75)(H,61,73)(H,62,76)(H,64,74)(H,65,77)/t27?,29-,30?,33+,36?,37-,38?,39?,45?,46?,82?/m0/s1.

What are the key properties of N-[4-[[[2-[(6R,26R)-12-butan-2-yl-21-[(2R)-3,4-dihydroxybutan-2-yl]-26-hydroxy-6-[(3-methyl-1H-indol-2-yl)sulfinylmethyl]-2,5,8,11,14,17,20,23-octaoxo-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosan-3-yl]acetyl]amino]methyl]phenyl]-2-[[2-(ethylamino)acetyl]amino]propanamide?

N-[4-[[[2-[(6R,26R)-12-butan-2-yl-21-[(2R)-3,4-dihydroxybutan-2-yl]-26-hydroxy-6-[(3-methyl-1H-indol-2-yl)sulfinylmethyl]-2,5,8,11,14,17,20,23-octaoxo-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosan-3-yl]acetyl]amino]methyl]phenyl]-2-[[2-(ethylamino)acetyl]amino]propanamide has a molecular weight of 1166.33 g/mol, XLogP of -4.36, 18 rotatable bonds, 15 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[[2-[(6R,26R)-12-butan-2-yl-21-[(2R)-3,4-dihydroxybutan-2-yl]-26-hydroxy-6-[(3-methyl-1H-indol-2-yl)sulfinylmethyl]-2,5,8,11,14,17,20,23-octaoxo-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosan-3-yl]acetyl]amino]methyl]phenyl]-2-[[2-(ethylamino)acetyl]amino]propanamide is sourced from PubChem (CID 169229748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).