2-[2-[[1-[2-[2-[5-[4-[[3-amino-1-[4-(2-methylpropylcarbamoyl)-1,3-thiazol-2-yl]-3-oxopropyl]carbamoyl]-1,3-thiazol-2-yl]-6-[2-[2-[2-phenyl-1-[[2-(1,3-thiazole-4-carbonylamino)acetyl]amino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]-2-pyridinyl]-1,3-thiazol-4-yl]-2,5-dihydro-1,3-oxazole-4-carbonyl]pyrrolidine-2-carbonyl]amino]prop-2-enoylamino]propanoic acid

C58H56N16O11S6 — CID 88929893

About 2-[2-[[1-[2-[2-[5-[4-[[3-amino-1-[4-(2-methylpropylcarbamoyl)-1,3-thiazol-2-yl]-3-oxopropyl]carbamoyl]-1,3-thiazol-2-yl]-6-[2-[2-[2-phenyl-1-[[2-(1,3-thiazole-4-carbonylamino)acetyl]amino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]-2-pyridinyl]-1,3-thiazol-4-yl]-2,5-dihydro-1,3-oxazole-4-carbonyl]pyrrolidine-2-carbonyl]amino]prop-2-enoylamino]propanoic acid

2-[2-[[1-[2-[2-[5-[4-[[3-amino-1-[4-(2-methylpropylcarbamoyl)-1,3-thiazol-2-yl]-3-oxopropyl]carbamoyl]-1,3-thiazol-2-yl]-6-[2-[2-[2-phenyl-1-[[2-(1,3-thiazole-4-carbonylamino)acetyl]amino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]-2-pyridinyl]-1,3-thiazol-4-yl]-2,5-dihydro-1,3-oxazole-4-carbonyl]pyrrolidine-2-carbonyl]amino]prop-2-enoylamino]propanoic acid (PubChem CID 88929893) has the molecular formula C58H56N16O11S6 and a molecular weight of 1345.59 g/mol. Its IUPAC name is 2-[2-[[1-[2-[2-[5-[4-[[3-amino-1-[4-(2-methylpropylcarbamoyl)-1,3-thiazol-2-yl]-3-oxopropyl]carbamoyl]-1,3-thiazol-2-yl]-6-[2-[2-[2-phenyl-1-[[2-(1,3-thiazole-4-carbonylamino)acetyl]amino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]-2-pyridinyl]-1,3-thiazol-4-yl]-2,5-dihydro-1,3-oxazole-4-carbonyl]pyrrolidine-2-carbonyl]amino]prop-2-enoylamino]propanoic acid.

Molecular Properties

• Compound Name: 2-[2-[[1-[2-[2-[5-[4-[[3-amino-1-[4-(2-methylpropylcarbamoyl)-1,3-thiazol-2-yl]-3-oxopropyl]carbamoyl]-1,3-thiazol-2-yl]-6-[2-[2-[2-phenyl-1-[[2-(1,3-thiazole-4-carbonylamino)acetyl]amino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]-2-pyridinyl]-1,3-thiazol-4-yl]-2,5-dihydro-1,3-oxazole-4-carbonyl]pyrrolidine-2-carbonyl]amino]prop-2-enoylamino]propanoic acid
• PubChem CID: 88929893
• Molecular Formula: C58H56N16O11S6
• Molecular Weight: 1345.59 g/mol
• Exact Mass: 1344.26
• IUPAC Name: 2-[2-[[1-[2-[2-[5-[4-[[3-amino-1-[4-(2-methylpropylcarbamoyl)-1,3-thiazol-2-yl]-3-oxopropyl]carbamoyl]-1,3-thiazol-2-yl]-6-[2-[2-[2-phenyl-1-[[2-(1,3-thiazole-4-carbonylamino)acetyl]amino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]-2-pyridinyl]-1,3-thiazol-4-yl]-2,5-dihydro-1,3-oxazole-4-carbonyl]pyrrolidine-2-carbonyl]amino]prop-2-enoylamino]propanoic acid
• SMILES: C=C(NC(=O)C1CCCN1C(=O)C1=NC(c2csc(-c3ccc(-c4nc(C(=O)NC(CC(N)=O)c5nc(C(=O)NCC(C)C)cs5)cs4)c(-c4csc(-c5csc(C(Cc6ccccc6)NC(=O)CNC(=O)c6cscn6)n5)n4)n3)n2)OC1)C(=O)NC(C)C(=O)O
• InChI: InChI=1S/C58H56N16O11S6/c1-27(2)17-60-48(79)38-22-89-55(71-38)34(16-43(59)75)67-49(80)39-23-87-52(70-39)31-12-13-32(53-72-40(24-90-53)51-68-35(19-85-51)57(82)74-14-8-11-42(74)50(81)63-28(3)46(77)64-29(4)58(83)84)66-45(31)36-21-88-56(69-36)41-25-91-54(73-41)33(15-30-9-6-5-7-10-30)65-44(76)18-61-47(78)37-20-86-26-62-37/h5-7,9-10,12-13,20-27,29,33-34,42,51H,3,8,11,14-19H2,1-2,4H3,(H2,59,75)(H,60,79)(H,61,78)(H,63,81)(H,64,77)(H,65,76)(H,67,80)(H,83,84)
• InChIKey: XJVPRWZKEAQHBN-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 387.12 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 24
• Rotatable Bonds: 26
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1345.59
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[1-[2-[2-[5-[4-[[3-amino-1-[4-(2-methylpropylcarbamoyl)-1,3-thiazol-2-yl]-3-oxopropyl]carbamoyl]-1,3-thiazol-2-yl]-6-[2-[2-[2-phenyl-1-[[2-(1,3-thiazole-4-carbonylamino)acetyl]amino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]-2-pyridinyl]-1,3-thiazol-4-yl]-2,5-dihydro-1,3-oxazole-4-carbonyl]pyrrolidine-2-carbonyl]amino]prop-2-enoylamino]propanoic acid?

The IUPAC name of 2-[2-[[1-[2-[2-[5-[4-[[3-amino-1-[4-(2-methylpropylcarbamoyl)-1,3-thiazol-2-yl]-3-oxopropyl]carbamoyl]-1,3-thiazol-2-yl]-6-[2-[2-[2-phenyl-1-[[2-(1,3-thiazole-4-carbonylamino)acetyl]amino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]-2-pyridinyl]-1,3-thiazol-4-yl]-2,5-dihydro-1,3-oxazole-4-carbonyl]pyrrolidine-2-carbonyl]amino]prop-2-enoylamino]propanoic acid (CID 88929893) is 2-[2-[[1-[2-[2-[5-[4-[[3-amino-1-[4-(2-methylpropylcarbamoyl)-1,3-thiazol-2-yl]-3-oxopropyl]carbamoyl]-1,3-thiazol-2-yl]-6-[2-[2-[2-phenyl-1-[[2-(1,3-thiazole-4-carbonylamino)acetyl]amino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]-2-pyridinyl]-1,3-thiazol-4-yl]-2,5-dihydro-1,3-oxazole-4-carbonyl]pyrrolidine-2-carbonyl]amino]prop-2-enoylamino]propanoic acid.

What is the SMILES notation for 2-[2-[[1-[2-[2-[5-[4-[[3-amino-1-[4-(2-methylpropylcarbamoyl)-1,3-thiazol-2-yl]-3-oxopropyl]carbamoyl]-1,3-thiazol-2-yl]-6-[2-[2-[2-phenyl-1-[[2-(1,3-thiazole-4-carbonylamino)acetyl]amino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]-2-pyridinyl]-1,3-thiazol-4-yl]-2,5-dihydro-1,3-oxazole-4-carbonyl]pyrrolidine-2-carbonyl]amino]prop-2-enoylamino]propanoic acid?

The canonical SMILES for 2-[2-[[1-[2-[2-[5-[4-[[3-amino-1-[4-(2-methylpropylcarbamoyl)-1,3-thiazol-2-yl]-3-oxopropyl]carbamoyl]-1,3-thiazol-2-yl]-6-[2-[2-[2-phenyl-1-[[2-(1,3-thiazole-4-carbonylamino)acetyl]amino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]-2-pyridinyl]-1,3-thiazol-4-yl]-2,5-dihydro-1,3-oxazole-4-carbonyl]pyrrolidine-2-carbonyl]amino]prop-2-enoylamino]propanoic acid is C=C(NC(=O)C1CCCN1C(=O)C1=NC(c2csc(-c3ccc(-c4nc(C(=O)NC(CC(N)=O)c5nc(C(=O)NCC(C)C)cs5)cs4)c(-c4csc(-c5csc(C(Cc6ccccc6)NC(=O)CNC(=O)c6cscn6)n5)n4)n3)n2)OC1)C(=O)NC(C)C(=O)O.

What is the InChIKey of 2-[2-[[1-[2-[2-[5-[4-[[3-amino-1-[4-(2-methylpropylcarbamoyl)-1,3-thiazol-2-yl]-3-oxopropyl]carbamoyl]-1,3-thiazol-2-yl]-6-[2-[2-[2-phenyl-1-[[2-(1,3-thiazole-4-carbonylamino)acetyl]amino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]-2-pyridinyl]-1,3-thiazol-4-yl]-2,5-dihydro-1,3-oxazole-4-carbonyl]pyrrolidine-2-carbonyl]amino]prop-2-enoylamino]propanoic acid?

The InChIKey is XJVPRWZKEAQHBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H56N16O11S6/c1-27(2)17-60-48(79)38-22-89-55(71-38)34(16-43(59)75)67-49(80)39-23-87-52(70-39)31-12-13-32(53-72-40(24-90-53)51-68-35(19-85-51)57(82)74-14-8-11-42(74)50(81)63-28(3)46(77)64-29(4)58(83)84)66-45(31)36-21-88-56(69-36)41-25-91-54(73-41)33(15-30-9-6-5-7-10-30)65-44(76)18-61-47(78)37-20-86-26-62-37/h5-7,9-10,12-13,20-27,29,33-34,42,51H,3,8,11,14-19H2,1-2,4H3,(H2,59,75)(H,60,79)(H,61,78)(H,63,81)(H,64,77)(H,65,76)(H,67,80)(H,83,84).

What are the key properties of 2-[2-[[1-[2-[2-[5-[4-[[3-amino-1-[4-(2-methylpropylcarbamoyl)-1,3-thiazol-2-yl]-3-oxopropyl]carbamoyl]-1,3-thiazol-2-yl]-6-[2-[2-[2-phenyl-1-[[2-(1,3-thiazole-4-carbonylamino)acetyl]amino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]-2-pyridinyl]-1,3-thiazol-4-yl]-2,5-dihydro-1,3-oxazole-4-carbonyl]pyrrolidine-2-carbonyl]amino]prop-2-enoylamino]propanoic acid?

2-[2-[[1-[2-[2-[5-[4-[[3-amino-1-[4-(2-methylpropylcarbamoyl)-1,3-thiazol-2-yl]-3-oxopropyl]carbamoyl]-1,3-thiazol-2-yl]-6-[2-[2-[2-phenyl-1-[[2-(1,3-thiazole-4-carbonylamino)acetyl]amino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]-2-pyridinyl]-1,3-thiazol-4-yl]-2,5-dihydro-1,3-oxazole-4-carbonyl]pyrrolidine-2-carbonyl]amino]prop-2-enoylamino]propanoic acid has a molecular weight of 1345.59 g/mol, XLogP of 5.73, 26 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[1-[2-[2-[5-[4-[[3-amino-1-[4-(2-methylpropylcarbamoyl)-1,3-thiazol-2-yl]-3-oxopropyl]carbamoyl]-1,3-thiazol-2-yl]-6-[2-[2-[2-phenyl-1-[[2-(1,3-thiazole-4-carbonylamino)acetyl]amino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]-2-pyridinyl]-1,3-thiazol-4-yl]-2,5-dihydro-1,3-oxazole-4-carbonyl]pyrrolidine-2-carbonyl]amino]prop-2-enoylamino]propanoic acid is sourced from PubChem (CID 88929893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).