N-[4-[[[2-[(6R,26R)-12-butan-2-yl-21-[(2R)-3,4-dihydroxybutan-2-yl]-26-hydroxy-6-[(6-hydroxy-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;ethane;2-(methylamino)acetaldehyde;propane

C60H97N13O15S — CID 169229740

About N-[4-[[[2-[(6R,26R)-12-butan-2-yl-21-[(2R)-3,4-dihydroxybutan-2-yl]-26-hydroxy-6-[(6-hydroxy-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;ethane;2-(methylamino)acetaldehyde;propane

N-[4-[[[2-[(6R,26R)-12-butan-2-yl-21-[(2R)-3,4-dihydroxybutan-2-yl]-26-hydroxy-6-[(6-hydroxy-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;ethane;2-(methylamino)acetaldehyde;propane (PubChem CID 169229740) has the molecular formula C60H97N13O15S and a molecular weight of 1272.58 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-[(6-hydroxy-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;ethane;2-(methylamino)acetaldehyde;propane.

Molecular Properties

• Compound Name: N-[4-[[[2-[(6R,26R)-12-butan-2-yl-21-[(2R)-3,4-dihydroxybutan-2-yl]-26-hydroxy-6-[(6-hydroxy-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;ethane;2-(methylamino)acetaldehyde;propane
• PubChem CID: 169229740
• Molecular Formula: C60H97N13O15S
• Molecular Weight: 1272.58 g/mol
• Exact Mass: 1271.69
• IUPAC Name: N-[4-[[[2-[(6R,26R)-12-butan-2-yl-21-[(2R)-3,4-dihydroxybutan-2-yl]-26-hydroxy-6-[(6-hydroxy-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;ethane;2-(methylamino)acetaldehyde;propane
• SMILES: CC.CC.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]c3cc(O)ccc3c2C)NC(=O)CNC1=O.CNCC=O
• InChI: InChI=1S/C50H70N12O14S.C3H7NO.C3H8.2C2H6/c1-7-24(2)42-47(74)55-20-40(69)57-35(23-77-49-25(3)32-13-12-30(64)14-33(32)59-49)45(72)58-34(16-38(67)52-17-28-8-10-29(11-9-28)56-44(71)27(5)51-6)50(76)62-21-31(65)15-36(62)46(73)61-43(26(4)37(66)22-63)48(75)54-18-39(68)53-19-41(70)60-42;1-4-2-3-5;1-3-2;2*1-2/h8-14,24,26-27,31,34-37,42-43,51,59,63-66H,7,15-23H2,1-6H3,(H,52,67)(H,53,68)(H,54,75)(H,55,74)(H,56,71)(H,57,69)(H,58,72)(H,60,70)(H,61,73);3-4H,2H2,1H3;3H2,1-2H3;2*1-2H3/t24?,26-,27?,31+,34?,35-,36?,37?,42?,43?;;;;/m0..../s1
• InChIKey: BZDUTDITDJZOHA-VXBFYPTISA-N
• XLogP: -0.30
• TPSA: 420.05 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 18
• Rotatable Bonds: 17
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1272.58
LogP ≤ 5	-0.30
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	18

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-[(6-hydroxy-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;ethane;2-(methylamino)acetaldehyde;propane?

The IUPAC name of N-[4-[[[2-[(6R,26R)-12-butan-2-yl-21-[(2R)-3,4-dihydroxybutan-2-yl]-26-hydroxy-6-[(6-hydroxy-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;ethane;2-(methylamino)acetaldehyde;propane (CID 169229740) is N-[4-[[[2-[(6R,26R)-12-butan-2-yl-21-[(2R)-3,4-dihydroxybutan-2-yl]-26-hydroxy-6-[(6-hydroxy-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;ethane;2-(methylamino)acetaldehyde;propane.

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-[(6-hydroxy-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;ethane;2-(methylamino)acetaldehyde;propane?

The canonical SMILES for N-[4-[[[2-[(6R,26R)-12-butan-2-yl-21-[(2R)-3,4-dihydroxybutan-2-yl]-26-hydroxy-6-[(6-hydroxy-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;ethane;2-(methylamino)acetaldehyde;propane is CC.CC.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]c3cc(O)ccc3c2C)NC(=O)CNC1=O.CNCC=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-[(6-hydroxy-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;ethane;2-(methylamino)acetaldehyde;propane?

The InChIKey is BZDUTDITDJZOHA-VXBFYPTISA-N. The full InChI is InChI=1S/C50H70N12O14S.C3H7NO.C3H8.2C2H6/c1-7-24(2)42-47(74)55-20-40(69)57-35(23-77-49-25(3)32-13-12-30(64)14-33(32)59-49)45(72)58-34(16-38(67)52-17-28-8-10-29(11-9-28)56-44(71)27(5)51-6)50(76)62-21-31(65)15-36(62)46(73)61-43(26(4)37(66)22-63)48(75)54-18-39(68)53-19-41(70)60-42;1-4-2-3-5;1-3-2;2*1-2/h8-14,24,26-27,31,34-37,42-43,51,59,63-66H,7,15-23H2,1-6H3,(H,52,67)(H,53,68)(H,54,75)(H,55,74)(H,56,71)(H,57,69)(H,58,72)(H,60,70)(H,61,73);3-4H,2H2,1H3;3H2,1-2H3;2*1-2H3/t24?,26-,27?,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-[(6-hydroxy-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;ethane;2-(methylamino)acetaldehyde;propane?

N-[4-[[[2-[(6R,26R)-12-butan-2-yl-21-[(2R)-3,4-dihydroxybutan-2-yl]-26-hydroxy-6-[(6-hydroxy-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;ethane;2-(methylamino)acetaldehyde;propane has a molecular weight of 1272.58 g/mol, XLogP of -0.30, 17 rotatable bonds, 16 hydrogen bond donors, and 18 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-[(6-hydroxy-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;ethane;2-(methylamino)acetaldehyde;propane is sourced from PubChem (CID 169229740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).