[4-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2R)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-methylpentanoyl]amino]propanoyl]amino]butanoyl]amino]phenyl]methyl-[(2S)-3-hydroxy-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-dimethylazanium

C66H101N10O16+ — CID 171438112

About [4-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2R)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-methylpentanoyl]amino]propanoyl]amino]butanoyl]amino]phenyl]methyl-[(2S)-3-hydroxy-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-dimethylazanium

[4-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2R)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-methylpentanoyl]amino]propanoyl]amino]butanoyl]amino]phenyl]methyl-[(2S)-3-hydroxy-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-dimethylazanium (PubChem CID 171438112) has the molecular formula C66H101N10O16+ and a molecular weight of 1290.59 g/mol. Its IUPAC name is [4-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2R)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-methylpentanoyl]amino]propanoyl]amino]butanoyl]amino]phenyl]methyl-[(2S)-3-hydroxy-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-dimethylazanium.

Molecular Properties

• Compound Name: [4-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2R)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-methylpentanoyl]amino]propanoyl]amino]butanoyl]amino]phenyl]methyl-[(2S)-3-hydroxy-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-dimethylazanium
• PubChem CID: 171438112
• Molecular Formula: C66H101N10O16+
• Molecular Weight: 1290.59 g/mol
• Exact Mass: 1289.74
• IUPAC Name: [4-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2R)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-methylpentanoyl]amino]propanoyl]amino]butanoyl]amino]phenyl]methyl-[(2S)-3-hydroxy-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-dimethylazanium
• 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](CO)Cc1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](CO)[N+](C)(C)Cc1ccc(NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](CC(C)C)NC(=O)CCN2C(=O)C=CC2=O)cc1)C(C)C
• InChI: InChI=1S/C66H100N10O16/c1-14-41(6)59(52(91-12)35-56(82)74-31-18-21-50(74)60(92-13)42(7)61(85)69-47(37-77)34-44-19-16-15-17-20-44)73(9)66(90)58(40(4)5)72-65(89)51(38-78)76(10,11)36-45-22-24-46(25-23-45)68-63(87)48(26-29-57(83)84)71-62(86)43(8)67-64(88)49(33-39(2)3)70-53(79)30-32-75-54(80)27-28-55(75)81/h15-17,19-20,22-25,27-28,39-43,47-52,58-60,77-78H,14,18,21,26,29-38H2,1-13H3,(H6-,67,68,69,70,71,72,79,83,84,85,86,87,88,89)/p+1/t41-,42+,43-,47-,48-,49+,50-,51-,52+,58-,59-,60+/m0/s1
• InChIKey: JYPPHJLBIJDFJV-GGEKHFESSA-O
• XLogP: 2.04
• TPSA: 348.82 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 38
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1290.59
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2R)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-methylpentanoyl]amino]propanoyl]amino]butanoyl]amino]phenyl]methyl-[(2S)-3-hydroxy-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-dimethylazanium?

The IUPAC name of [4-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2R)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-methylpentanoyl]amino]propanoyl]amino]butanoyl]amino]phenyl]methyl-[(2S)-3-hydroxy-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-dimethylazanium (CID 171438112) is [4-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2R)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-methylpentanoyl]amino]propanoyl]amino]butanoyl]amino]phenyl]methyl-[(2S)-3-hydroxy-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-dimethylazanium.

What is the SMILES notation for [4-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2R)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-methylpentanoyl]amino]propanoyl]amino]butanoyl]amino]phenyl]methyl-[(2S)-3-hydroxy-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-dimethylazanium?

The canonical SMILES for [4-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2R)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-methylpentanoyl]amino]propanoyl]amino]butanoyl]amino]phenyl]methyl-[(2S)-3-hydroxy-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-dimethylazanium 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](CO)Cc1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](CO)[N+](C)(C)Cc1ccc(NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](CC(C)C)NC(=O)CCN2C(=O)C=CC2=O)cc1)C(C)C.

What is the InChIKey of [4-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2R)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-methylpentanoyl]amino]propanoyl]amino]butanoyl]amino]phenyl]methyl-[(2S)-3-hydroxy-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-dimethylazanium?

The InChIKey is JYPPHJLBIJDFJV-GGEKHFESSA-O. The full InChI is InChI=1S/C66H100N10O16/c1-14-41(6)59(52(91-12)35-56(82)74-31-18-21-50(74)60(92-13)42(7)61(85)69-47(37-77)34-44-19-16-15-17-20-44)73(9)66(90)58(40(4)5)72-65(89)51(38-78)76(10,11)36-45-22-24-46(25-23-45)68-63(87)48(26-29-57(83)84)71-62(86)43(8)67-64(88)49(33-39(2)3)70-53(79)30-32-75-54(80)27-28-55(75)81/h15-17,19-20,22-25,27-28,39-43,47-52,58-60,77-78H,14,18,21,26,29-38H2,1-13H3,(H6-,67,68,69,70,71,72,79,83,84,85,86,87,88,89)/p+1/t41-,42+,43-,47-,48-,49+,50-,51-,52+,58-,59-,60+/m0/s1.

What are the key properties of [4-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2R)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-methylpentanoyl]amino]propanoyl]amino]butanoyl]amino]phenyl]methyl-[(2S)-3-hydroxy-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-dimethylazanium?

[4-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2R)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-methylpentanoyl]amino]propanoyl]amino]butanoyl]amino]phenyl]methyl-[(2S)-3-hydroxy-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-dimethylazanium has a molecular weight of 1290.59 g/mol, XLogP of 2.04, 38 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2R)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-methylpentanoyl]amino]propanoyl]amino]butanoyl]amino]phenyl]methyl-[(2S)-3-hydroxy-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-dimethylazanium is sourced from PubChem (CID 171438112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).