2-[2-[(E)-5-[5-[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-[[(2S)-1-[[(2S,3R)-1-amino-1-oxo-3-phosphonooxybutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]imidazol-1-yl]pentoxyiminomethyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid

C45H65N10O14PS — CID 134146036

About 2-[2-[(E)-5-[5-[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-[[(2S)-1-[[(2S,3R)-1-amino-1-oxo-3-phosphonooxybutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]imidazol-1-yl]pentoxyiminomethyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid

2-[2-[(E)-5-[5-[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-[[(2S)-1-[[(2S,3R)-1-amino-1-oxo-3-phosphonooxybutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]imidazol-1-yl]pentoxyiminomethyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid (PubChem CID 134146036) has the molecular formula C45H65N10O14PS and a molecular weight of 1033.11 g/mol. Its IUPAC name is 2-[2-[(E)-5-[5-[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-[[(2S)-1-[[(2S,3R)-1-amino-1-oxo-3-phosphonooxybutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]imidazol-1-yl]pentoxyiminomethyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-[2-[(E)-5-[5-[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-[[(2S)-1-[[(2S,3R)-1-amino-1-oxo-3-phosphonooxybutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]imidazol-1-yl]pentoxyiminomethyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
• PubChem CID: 134146036
• Molecular Formula: C45H65N10O14PS
• Molecular Weight: 1033.11 g/mol
• Exact Mass: 1032.41
• IUPAC Name: 2-[2-[(E)-5-[5-[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-[[(2S)-1-[[(2S,3R)-1-amino-1-oxo-3-phosphonooxybutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]imidazol-1-yl]pentoxyiminomethyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
• SMILES: CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cncn1CCCCCO/N=C/c1cccn1-c1sc2c(c1C(=O)O)CCCC2)C(=O)N[C@@H](CO)C(=O)N[C@H](C(N)=O)[C@@H](C)OP(=O)(O)O
• InChI: InChI=1S/C45H65N10O14PS/c1-26(2)20-32(50-43(62)35-14-11-17-54(35)28(4)57)40(59)49-33(41(60)51-34(24-56)42(61)52-38(39(46)58)27(3)69-70(65,66)67)21-30-22-47-25-53(30)16-8-5-9-19-68-48-23-29-12-10-18-55(29)44-37(45(63)64)31-13-6-7-15-36(31)71-44/h10,12,18,22-23,25-27,32-35,38,56H,5-9,11,13-17,19-21,24H2,1-4H3,(H2,46,58)(H,49,59)(H,50,62)(H,51,60)(H,52,61)(H,63,64)(H2,65,66,67)/b48-23+/t27-,32+,33+,34+,35+,38+/m1/s1
• InChIKey: AVPPQIMGJXJOHH-QOQUZKOCSA-N
• XLogP: 1.05
• TPSA: 348.43 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 16
• Rotatable Bonds: 27
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1033.11
LogP ≤ 5	1.05
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-5-[5-[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-[[(2S)-1-[[(2S,3R)-1-amino-1-oxo-3-phosphonooxybutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]imidazol-1-yl]pentoxyiminomethyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?

The IUPAC name of 2-[2-[(E)-5-[5-[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-[[(2S)-1-[[(2S,3R)-1-amino-1-oxo-3-phosphonooxybutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]imidazol-1-yl]pentoxyiminomethyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid (CID 134146036) is 2-[2-[(E)-5-[5-[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-[[(2S)-1-[[(2S,3R)-1-amino-1-oxo-3-phosphonooxybutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]imidazol-1-yl]pentoxyiminomethyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid.

What is the SMILES notation for 2-[2-[(E)-5-[5-[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-[[(2S)-1-[[(2S,3R)-1-amino-1-oxo-3-phosphonooxybutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]imidazol-1-yl]pentoxyiminomethyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?

The canonical SMILES for 2-[2-[(E)-5-[5-[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-[[(2S)-1-[[(2S,3R)-1-amino-1-oxo-3-phosphonooxybutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]imidazol-1-yl]pentoxyiminomethyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid is CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cncn1CCCCCO/N=C/c1cccn1-c1sc2c(c1C(=O)O)CCCC2)C(=O)N[C@@H](CO)C(=O)N[C@H](C(N)=O)[C@@H](C)OP(=O)(O)O.

What is the InChIKey of 2-[2-[(E)-5-[5-[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-[[(2S)-1-[[(2S,3R)-1-amino-1-oxo-3-phosphonooxybutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]imidazol-1-yl]pentoxyiminomethyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?

The InChIKey is AVPPQIMGJXJOHH-QOQUZKOCSA-N. The full InChI is InChI=1S/C45H65N10O14PS/c1-26(2)20-32(50-43(62)35-14-11-17-54(35)28(4)57)40(59)49-33(41(60)51-34(24-56)42(61)52-38(39(46)58)27(3)69-70(65,66)67)21-30-22-47-25-53(30)16-8-5-9-19-68-48-23-29-12-10-18-55(29)44-37(45(63)64)31-13-6-7-15-36(31)71-44/h10,12,18,22-23,25-27,32-35,38,56H,5-9,11,13-17,19-21,24H2,1-4H3,(H2,46,58)(H,49,59)(H,50,62)(H,51,60)(H,52,61)(H,63,64)(H2,65,66,67)/b48-23+/t27-,32+,33+,34+,35+,38+/m1/s1.

What are the key properties of 2-[2-[(E)-5-[5-[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-[[(2S)-1-[[(2S,3R)-1-amino-1-oxo-3-phosphonooxybutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]imidazol-1-yl]pentoxyiminomethyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?

2-[2-[(E)-5-[5-[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-[[(2S)-1-[[(2S,3R)-1-amino-1-oxo-3-phosphonooxybutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]imidazol-1-yl]pentoxyiminomethyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid has a molecular weight of 1033.11 g/mol, XLogP of 1.05, 27 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(E)-5-[5-[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-[[(2S)-1-[[(2S,3R)-1-amino-1-oxo-3-phosphonooxybutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]imidazol-1-yl]pentoxyiminomethyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 134146036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).