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)sulfanylmethyl]-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-(methylamino)propanamide;propane;2-(propan-2-ylamino)acetaldehyde

C58H89N13O14S — CID 171545614

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)sulfanylmethyl]-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-(methylamino)propanamide;propane;2-(propan-2-ylamino)acetaldehyde

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)sulfanylmethyl]-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-(methylamino)propanamide;propane;2-(propan-2-ylamino)acetaldehyde (PubChem CID 171545614) has the molecular formula C58H89N13O14S and a molecular weight of 1224.49 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)sulfanylmethyl]-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-(methylamino)propanamide;propane;2-(propan-2-ylamino)acetaldehyde.

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)sulfanylmethyl]-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-(methylamino)propanamide;propane;2-(propan-2-ylamino)acetaldehyde
• PubChem CID: 171545614
• Molecular Formula: C58H89N13O14S
• Molecular Weight: 1224.49 g/mol
• Exact Mass: 1223.64
• 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)sulfanylmethyl]-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-(methylamino)propanamide;propane;2-(propan-2-ylamino)acetaldehyde
• SMILES: CC(C)NCC=O.CCC.CCC(C)C1NC(=O)CNC(=O)CNC(=O)C([C@@H](C)C(O)CO)NC(=O)C2C[C@@H](O)CN2C(=O)C(CC(=O)NCc2ccc(NC(=O)C(C)NC)cc2)NC(=O)[C@H](CSc2[nH]c3ccccc3c2C)NC(=O)CNC1=O
• InChI: InChI=1S/C50H70N12O13S.C5H11NO.C3H8/c1-7-25(2)42-47(73)55-21-40(68)57-35(24-76-49-26(3)32-10-8-9-11-33(32)59-49)45(71)58-34(17-38(66)52-18-29-12-14-30(15-13-29)56-44(70)28(5)51-6)50(75)62-22-31(64)16-36(62)46(72)61-43(27(4)37(65)23-63)48(74)54-19-39(67)53-20-41(69)60-42;1-5(2)6-3-4-7;1-3-2/h8-15,25,27-28,31,34-37,42-43,51,59,63-65H,7,16-24H2,1-6H3,(H,52,66)(H,53,67)(H,54,74)(H,55,73)(H,56,70)(H,57,68)(H,58,71)(H,60,69)(H,61,72);4-6H,3H2,1-2H3;3H2,1-2H3/t25?,27-,28?,31+,34?,35-,36?,37?,42?,43?;;/m0../s1
• InChIKey: BRHYCYLFQTZISS-USLHGRKASA-N
• XLogP: -1.28
• TPSA: 399.82 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 17
• Rotatable Bonds: 18
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1224.49
LogP ≤ 5	-1.28
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

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)sulfanylmethyl]-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-(methylamino)propanamide;propane;2-(propan-2-ylamino)acetaldehyde?

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)sulfanylmethyl]-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-(methylamino)propanamide;propane;2-(propan-2-ylamino)acetaldehyde (CID 171545614) 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)sulfanylmethyl]-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-(methylamino)propanamide;propane;2-(propan-2-ylamino)acetaldehyde.

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)sulfanylmethyl]-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-(methylamino)propanamide;propane;2-(propan-2-ylamino)acetaldehyde?

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)sulfanylmethyl]-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-(methylamino)propanamide;propane;2-(propan-2-ylamino)acetaldehyde is CC(C)NCC=O.CCC.CCC(C)C1NC(=O)CNC(=O)CNC(=O)C([C@@H](C)C(O)CO)NC(=O)C2C[C@@H](O)CN2C(=O)C(CC(=O)NCc2ccc(NC(=O)C(C)NC)cc2)NC(=O)[C@H](CSc2[nH]c3ccccc3c2C)NC(=O)CNC1=O.

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)sulfanylmethyl]-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-(methylamino)propanamide;propane;2-(propan-2-ylamino)acetaldehyde?

The InChIKey is BRHYCYLFQTZISS-USLHGRKASA-N. The full InChI is InChI=1S/C50H70N12O13S.C5H11NO.C3H8/c1-7-25(2)42-47(73)55-21-40(68)57-35(24-76-49-26(3)32-10-8-9-11-33(32)59-49)45(71)58-34(17-38(66)52-18-29-12-14-30(15-13-29)56-44(70)28(5)51-6)50(75)62-22-31(64)16-36(62)46(72)61-43(27(4)37(65)23-63)48(74)54-19-39(67)53-20-41(69)60-42;1-5(2)6-3-4-7;1-3-2/h8-15,25,27-28,31,34-37,42-43,51,59,63-65H,7,16-24H2,1-6H3,(H,52,66)(H,53,67)(H,54,74)(H,55,73)(H,56,70)(H,57,68)(H,58,71)(H,60,69)(H,61,72);4-6H,3H2,1-2H3;3H2,1-2H3/t25?,27-,28?,31+,34?,35-,36?,37?,42?,43?;;/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)sulfanylmethyl]-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-(methylamino)propanamide;propane;2-(propan-2-ylamino)acetaldehyde?

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)sulfanylmethyl]-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-(methylamino)propanamide;propane;2-(propan-2-ylamino)acetaldehyde has a molecular weight of 1224.49 g/mol, XLogP of -1.28, 18 rotatable bonds, 15 hydrogen bond donors, and 17 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)sulfanylmethyl]-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-(methylamino)propanamide;propane;2-(propan-2-ylamino)acetaldehyde is sourced from PubChem (CID 171545614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).