3-[[3-[2-[2-[3-[[1-[[4-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-3-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-4-oxobutyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropyl]-[4-(prop-2-enoylamino)butanoyl]amino]propanoic acid

C67H110N10O18 — CID 166780960

About 3-[[3-[2-[2-[3-[[1-[[4-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-3-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-4-oxobutyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropyl]-[4-(prop-2-enoylamino)butanoyl]amino]propanoic acid

3-[[3-[2-[2-[3-[[1-[[4-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-3-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-4-oxobutyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropyl]-[4-(prop-2-enoylamino)butanoyl]amino]propanoic acid (PubChem CID 166780960) has the molecular formula C67H110N10O18 and a molecular weight of 1343.67 g/mol. Its IUPAC name is 3-[[3-[2-[2-[3-[[1-[[4-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-3-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-4-oxobutyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropyl]-[4-(prop-2-enoylamino)butanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[3-[2-[2-[3-[[1-[[4-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-3-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-4-oxobutyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropyl]-[4-(prop-2-enoylamino)butanoyl]amino]propanoic acid
• PubChem CID: 166780960
• Molecular Formula: C67H110N10O18
• Molecular Weight: 1343.67 g/mol
• Exact Mass: 1342.80
• IUPAC Name: 3-[[3-[2-[2-[3-[[1-[[4-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-3-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-4-oxobutyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropyl]-[4-(prop-2-enoylamino)butanoyl]amino]propanoic acid
• SMILES: C=CC(=O)NCCCC(=O)N(CCC(=O)O)CCC(=O)NCCOCCOCCC(=O)NC(C)C(=O)NCCCC(=O)N(C)[C@H](C(=O)N[C@H](C(=O)N(C)[C@@H]([C@@H](C)CC)[C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC)OC)C(C)C)C(C)C
• InChI: InChI=1S/C67H110N10O18/c1-15-45(7)61(51(91-12)42-57(83)77-34-22-25-50(77)62(92-13)46(8)63(86)72-49(67(90)93-14)41-48-23-18-17-19-24-48)75(11)66(89)59(43(3)4)73-65(88)60(44(5)6)74(10)55(81)26-20-32-70-64(87)47(9)71-54(80)30-37-94-39-40-95-38-33-69-53(79)28-35-76(36-29-58(84)85)56(82)27-21-31-68-52(78)16-2/h16-19,23-24,43-47,49-51,59-62H,2,15,20-22,25-42H2,1,3-14H3,(H,68,78)(H,69,79)(H,70,87)(H,71,80)(H,72,86)(H,73,88)(H,84,85)/t45-,46+,47?,49-,50-,51+,59-,60-,61-,62+/m0/s1
• InChIKey: JDDSDQHVOUYHRO-JORBUXAXSA-N
• XLogP: 2.15
• TPSA: 356.36 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 47
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1343.67
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[2-[2-[3-[[1-[[4-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-3-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-4-oxobutyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropyl]-[4-(prop-2-enoylamino)butanoyl]amino]propanoic acid?

The IUPAC name of 3-[[3-[2-[2-[3-[[1-[[4-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-3-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-4-oxobutyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropyl]-[4-(prop-2-enoylamino)butanoyl]amino]propanoic acid (CID 166780960) is 3-[[3-[2-[2-[3-[[1-[[4-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-3-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-4-oxobutyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropyl]-[4-(prop-2-enoylamino)butanoyl]amino]propanoic acid.

What is the SMILES notation for 3-[[3-[2-[2-[3-[[1-[[4-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-3-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-4-oxobutyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropyl]-[4-(prop-2-enoylamino)butanoyl]amino]propanoic acid?

The canonical SMILES for 3-[[3-[2-[2-[3-[[1-[[4-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-3-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-4-oxobutyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropyl]-[4-(prop-2-enoylamino)butanoyl]amino]propanoic acid is C=CC(=O)NCCCC(=O)N(CCC(=O)O)CCC(=O)NCCOCCOCCC(=O)NC(C)C(=O)NCCCC(=O)N(C)[C@H](C(=O)N[C@H](C(=O)N(C)[C@@H]([C@@H](C)CC)[C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC)OC)C(C)C)C(C)C.

What is the InChIKey of 3-[[3-[2-[2-[3-[[1-[[4-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-3-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-4-oxobutyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropyl]-[4-(prop-2-enoylamino)butanoyl]amino]propanoic acid?

The InChIKey is JDDSDQHVOUYHRO-JORBUXAXSA-N. The full InChI is InChI=1S/C67H110N10O18/c1-15-45(7)61(51(91-12)42-57(83)77-34-22-25-50(77)62(92-13)46(8)63(86)72-49(67(90)93-14)41-48-23-18-17-19-24-48)75(11)66(89)59(43(3)4)73-65(88)60(44(5)6)74(10)55(81)26-20-32-70-64(87)47(9)71-54(80)30-37-94-39-40-95-38-33-69-53(79)28-35-76(36-29-58(84)85)56(82)27-21-31-68-52(78)16-2/h16-19,23-24,43-47,49-51,59-62H,2,15,20-22,25-42H2,1,3-14H3,(H,68,78)(H,69,79)(H,70,87)(H,71,80)(H,72,86)(H,73,88)(H,84,85)/t45-,46+,47?,49-,50-,51+,59-,60-,61-,62+/m0/s1.

What are the key properties of 3-[[3-[2-[2-[3-[[1-[[4-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-3-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-4-oxobutyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropyl]-[4-(prop-2-enoylamino)butanoyl]amino]propanoic acid?

3-[[3-[2-[2-[3-[[1-[[4-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-3-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-4-oxobutyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropyl]-[4-(prop-2-enoylamino)butanoyl]amino]propanoic acid has a molecular weight of 1343.67 g/mol, XLogP of 2.15, 47 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-[2-[2-[3-[[1-[[4-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-3-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-4-oxobutyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropyl]-[4-(prop-2-enoylamino)butanoyl]amino]propanoic acid is sourced from PubChem (CID 166780960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).