2-[3-[[2-[(4-amino-1-hydroxy-2-methylbutan-2-yl)amino]-3-[1-[(2-methylpropan-2-yl)oxy]propan-2-ylamino]-3-oxopropoxy]carbonylamino]propanoylamino]-5-[[1-[3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[2-[[2-(dimethylamino)-3-methylbutanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propoxy]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C67H116N12O18 — CID 166770671

About 2-[3-[[2-[(4-amino-1-hydroxy-2-methylbutan-2-yl)amino]-3-[1-[(2-methylpropan-2-yl)oxy]propan-2-ylamino]-3-oxopropoxy]carbonylamino]propanoylamino]-5-[[1-[3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[2-[[2-(dimethylamino)-3-methylbutanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propoxy]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

2-[3-[[2-[(4-amino-1-hydroxy-2-methylbutan-2-yl)amino]-3-[1-[(2-methylpropan-2-yl)oxy]propan-2-ylamino]-3-oxopropoxy]carbonylamino]propanoylamino]-5-[[1-[3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[2-[[2-(dimethylamino)-3-methylbutanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propoxy]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 166770671) has the molecular formula C67H116N12O18 and a molecular weight of 1377.73 g/mol. Its IUPAC name is 2-[3-[[2-[(4-amino-1-hydroxy-2-methylbutan-2-yl)amino]-3-[1-[(2-methylpropan-2-yl)oxy]propan-2-ylamino]-3-oxopropoxy]carbonylamino]propanoylamino]-5-[[1-[3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[2-[[2-(dimethylamino)-3-methylbutanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propoxy]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 2-[3-[[2-[(4-amino-1-hydroxy-2-methylbutan-2-yl)amino]-3-[1-[(2-methylpropan-2-yl)oxy]propan-2-ylamino]-3-oxopropoxy]carbonylamino]propanoylamino]-5-[[1-[3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[2-[[2-(dimethylamino)-3-methylbutanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propoxy]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 166770671
• Molecular Formula: C67H116N12O18
• Molecular Weight: 1377.73 g/mol
• Exact Mass: 1376.85
• IUPAC Name: 2-[3-[[2-[(4-amino-1-hydroxy-2-methylbutan-2-yl)amino]-3-[1-[(2-methylpropan-2-yl)oxy]propan-2-ylamino]-3-oxopropoxy]carbonylamino]propanoylamino]-5-[[1-[3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[2-[[2-(dimethylamino)-3-methylbutanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propoxy]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCOC(=O)C(C)NC(=O)CCC(NC(=O)CCNC(=O)OCC(NC(C)(CO)CCN)C(=O)NC(C)COC(C)(C)C)C(=O)O)OC)N(C)C(=O)CNC(=O)C(C(C)C)N(C)C
• InChI: InChI=1S/C67H116N12O18/c1-17-42(4)57(78(14)55(84)37-71-62(88)56(41(2)3)77(12)13)51(93-15)36-54(83)79-33-21-25-50(79)58(94-16)44(6)59(85)75-48(35-46-23-19-18-20-24-46)60(86)69-31-22-34-95-64(91)45(7)73-52(81)27-26-47(63(89)90)74-53(82)28-32-70-65(92)96-39-49(76-67(11,40-80)29-30-68)61(87)72-43(5)38-97-66(8,9)10/h18-20,23-24,41-45,47-51,56-58,76,80H,17,21-22,25-40,68H2,1-16H3,(H,69,86)(H,70,92)(H,71,88)(H,72,87)(H,73,81)(H,74,82)(H,75,85)(H,89,90)/t42-,43?,44+,45?,47?,48-,49?,50-,51+,56?,57-,58+,67?/m0/s1
• InChIKey: BHUWNOCEHMCRMU-NTWFWILUSA-N
• XLogP: 0.73
• TPSA: 406.36 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 20
• Rotatable Bonds: 45
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1377.73
LogP ≤ 5	0.73
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2-[(4-amino-1-hydroxy-2-methylbutan-2-yl)amino]-3-[1-[(2-methylpropan-2-yl)oxy]propan-2-ylamino]-3-oxopropoxy]carbonylamino]propanoylamino]-5-[[1-[3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[2-[[2-(dimethylamino)-3-methylbutanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propoxy]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of 2-[3-[[2-[(4-amino-1-hydroxy-2-methylbutan-2-yl)amino]-3-[1-[(2-methylpropan-2-yl)oxy]propan-2-ylamino]-3-oxopropoxy]carbonylamino]propanoylamino]-5-[[1-[3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[2-[[2-(dimethylamino)-3-methylbutanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propoxy]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 166770671) is 2-[3-[[2-[(4-amino-1-hydroxy-2-methylbutan-2-yl)amino]-3-[1-[(2-methylpropan-2-yl)oxy]propan-2-ylamino]-3-oxopropoxy]carbonylamino]propanoylamino]-5-[[1-[3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[2-[[2-(dimethylamino)-3-methylbutanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propoxy]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 2-[3-[[2-[(4-amino-1-hydroxy-2-methylbutan-2-yl)amino]-3-[1-[(2-methylpropan-2-yl)oxy]propan-2-ylamino]-3-oxopropoxy]carbonylamino]propanoylamino]-5-[[1-[3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[2-[[2-(dimethylamino)-3-methylbutanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propoxy]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for 2-[3-[[2-[(4-amino-1-hydroxy-2-methylbutan-2-yl)amino]-3-[1-[(2-methylpropan-2-yl)oxy]propan-2-ylamino]-3-oxopropoxy]carbonylamino]propanoylamino]-5-[[1-[3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[2-[[2-(dimethylamino)-3-methylbutanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propoxy]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCOC(=O)C(C)NC(=O)CCC(NC(=O)CCNC(=O)OCC(NC(C)(CO)CCN)C(=O)NC(C)COC(C)(C)C)C(=O)O)OC)N(C)C(=O)CNC(=O)C(C(C)C)N(C)C.

What is the InChIKey of 2-[3-[[2-[(4-amino-1-hydroxy-2-methylbutan-2-yl)amino]-3-[1-[(2-methylpropan-2-yl)oxy]propan-2-ylamino]-3-oxopropoxy]carbonylamino]propanoylamino]-5-[[1-[3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[2-[[2-(dimethylamino)-3-methylbutanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propoxy]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is BHUWNOCEHMCRMU-NTWFWILUSA-N. The full InChI is InChI=1S/C67H116N12O18/c1-17-42(4)57(78(14)55(84)37-71-62(88)56(41(2)3)77(12)13)51(93-15)36-54(83)79-33-21-25-50(79)58(94-16)44(6)59(85)75-48(35-46-23-19-18-20-24-46)60(86)69-31-22-34-95-64(91)45(7)73-52(81)27-26-47(63(89)90)74-53(82)28-32-70-65(92)96-39-49(76-67(11,40-80)29-30-68)61(87)72-43(5)38-97-66(8,9)10/h18-20,23-24,41-45,47-51,56-58,76,80H,17,21-22,25-40,68H2,1-16H3,(H,69,86)(H,70,92)(H,71,88)(H,72,87)(H,73,81)(H,74,82)(H,75,85)(H,89,90)/t42-,43?,44+,45?,47?,48-,49?,50-,51+,56?,57-,58+,67?/m0/s1.

What are the key properties of 2-[3-[[2-[(4-amino-1-hydroxy-2-methylbutan-2-yl)amino]-3-[1-[(2-methylpropan-2-yl)oxy]propan-2-ylamino]-3-oxopropoxy]carbonylamino]propanoylamino]-5-[[1-[3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[2-[[2-(dimethylamino)-3-methylbutanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propoxy]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

2-[3-[[2-[(4-amino-1-hydroxy-2-methylbutan-2-yl)amino]-3-[1-[(2-methylpropan-2-yl)oxy]propan-2-ylamino]-3-oxopropoxy]carbonylamino]propanoylamino]-5-[[1-[3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[2-[[2-(dimethylamino)-3-methylbutanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propoxy]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 1377.73 g/mol, XLogP of 0.73, 45 rotatable bonds, 11 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[2-[(4-amino-1-hydroxy-2-methylbutan-2-yl)amino]-3-[1-[(2-methylpropan-2-yl)oxy]propan-2-ylamino]-3-oxopropoxy]carbonylamino]propanoylamino]-5-[[1-[3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[2-[[2-(dimethylamino)-3-methylbutanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propoxy]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 166770671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).