4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]butanoic acid;6-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]hexanoic acid;4-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]butanoic acid

C84H89N15O17 — CID 158659224

About 4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]butanoic acid;6-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]hexanoic acid;4-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]butanoic acid

4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]butanoic acid;6-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]hexanoic acid;4-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]butanoic acid (PubChem CID 158659224) has the molecular formula C84H89N15O17 and a molecular weight of 1580.72 g/mol. Its IUPAC name is 4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]butanoic acid;6-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]hexanoic acid;4-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]butanoic acid.

Molecular Properties

• Compound Name: 4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]butanoic acid;6-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]hexanoic acid;4-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]butanoic acid
• PubChem CID: 158659224
• Molecular Formula: C84H89N15O17
• Molecular Weight: 1580.72 g/mol
• Exact Mass: 1579.66
• IUPAC Name: 4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]butanoic acid;6-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]hexanoic acid;4-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]butanoic acid
• SMILES: C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2c(NC(=O)NCCCC(=O)O)cccc12.C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2c(NC(=O)NCCCCCC(=O)O)cccc12.[C-]#[N+]C(=C1CCN(C(=O)C(=O)c2c[nH]c3c(NC(=O)NCCCC(=O)O)cccc23)CC1)c1ccccc1
• InChI: InChI=1S/C29H33N5O6.C28H27N5O5.C27H29N5O6/c1-19-18-33(27(38)20-9-4-2-5-10-20)15-16-34(19)28(39)26(37)22-17-31-25-21(22)11-8-12-23(25)32-29(40)30-14-7-3-6-13-24(35)36;1-29-24(18-7-3-2-4-8-18)19-12-15-33(16-13-19)27(37)26(36)21-17-31-25-20(21)9-5-10-22(25)32-28(38)30-14-6-11-23(34)35;1-17-16-31(25(36)18-7-3-2-4-8-18)13-14-32(17)26(37)24(35)20-15-29-23-19(20)9-5-10-21(23)30-27(38)28-12-6-11-22(33)34/h2,4-5,8-12,17,19,31H,3,6-7,13-16,18H2,1H3,(H,35,36)(H2,30,32,40);2-5,7-10,17,31H,6,11-16H2,(H,34,35)(H2,30,32,38);2-5,7-10,15,17,29H,6,11-14,16H2,1H3,(H,33,34)(H2,28,30,38)/t19-;;17-/m1.1/s1
• InChIKey: ICNRVNDKZDFBND-OPIFBRHLSA-N
• XLogP: 10.49
• TPSA: 439.78 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 14
• Rotatable Bonds: 26
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1580.72
LogP ≤ 5	10.49
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]butanoic acid;6-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]hexanoic acid;4-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]butanoic acid?

The IUPAC name of 4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]butanoic acid;6-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]hexanoic acid;4-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]butanoic acid (CID 158659224) is 4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]butanoic acid;6-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]hexanoic acid;4-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]butanoic acid.

What is the SMILES notation for 4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]butanoic acid;6-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]hexanoic acid;4-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]butanoic acid?

The canonical SMILES for 4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]butanoic acid;6-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]hexanoic acid;4-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]butanoic acid is C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2c(NC(=O)NCCCC(=O)O)cccc12.C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2c(NC(=O)NCCCCCC(=O)O)cccc12.[C-]#[N+]C(=C1CCN(C(=O)C(=O)c2c[nH]c3c(NC(=O)NCCCC(=O)O)cccc23)CC1)c1ccccc1.

What is the InChIKey of 4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]butanoic acid;6-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]hexanoic acid;4-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]butanoic acid?

The InChIKey is ICNRVNDKZDFBND-OPIFBRHLSA-N. The full InChI is InChI=1S/C29H33N5O6.C28H27N5O5.C27H29N5O6/c1-19-18-33(27(38)20-9-4-2-5-10-20)15-16-34(19)28(39)26(37)22-17-31-25-21(22)11-8-12-23(25)32-29(40)30-14-7-3-6-13-24(35)36;1-29-24(18-7-3-2-4-8-18)19-12-15-33(16-13-19)27(37)26(36)21-17-31-25-20(21)9-5-10-22(25)32-28(38)30-14-6-11-23(34)35;1-17-16-31(25(36)18-7-3-2-4-8-18)13-14-32(17)26(37)24(35)20-15-29-23-19(20)9-5-10-21(23)30-27(38)28-12-6-11-22(33)34/h2,4-5,8-12,17,19,31H,3,6-7,13-16,18H2,1H3,(H,35,36)(H2,30,32,40);2-5,7-10,17,31H,6,11-16H2,(H,34,35)(H2,30,32,38);2-5,7-10,15,17,29H,6,11-14,16H2,1H3,(H,33,34)(H2,28,30,38)/t19-;;17-/m1.1/s1.

What are the key properties of 4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]butanoic acid;6-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]hexanoic acid;4-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]butanoic acid?

4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]butanoic acid;6-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]hexanoic acid;4-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]butanoic acid has a molecular weight of 1580.72 g/mol, XLogP of 10.49, 26 rotatable bonds, 12 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]butanoic acid;6-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]hexanoic acid;4-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]butanoic acid is sourced from PubChem (CID 158659224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).