(5S)-6-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-[[(2S)-6-[[(E)-3-[6-(ethyliodanuidylmethyl)-3-pyridinyl]prop-2-enoyl]amino]-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-3-methyl-6-oxohexanoic acid

C49H60IN8O8- — CID 169232280

About (5S)-6-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-[[(2S)-6-[[(E)-3-[6-(ethyliodanuidylmethyl)-3-pyridinyl]prop-2-enoyl]amino]-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-3-methyl-6-oxohexanoic acid

(5S)-6-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-[[(2S)-6-[[(E)-3-[6-(ethyliodanuidylmethyl)-3-pyridinyl]prop-2-enoyl]amino]-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-3-methyl-6-oxohexanoic acid (PubChem CID 169232280) has the molecular formula C49H60IN8O8- and a molecular weight of 1015.97 g/mol. Its IUPAC name is (5S)-6-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-[[(2S)-6-[[(E)-3-[6-(ethyliodanuidylmethyl)-3-pyridinyl]prop-2-enoyl]amino]-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-3-methyl-6-oxohexanoic acid.

Molecular Properties

• Compound Name: (5S)-6-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-[[(2S)-6-[[(E)-3-[6-(ethyliodanuidylmethyl)-3-pyridinyl]prop-2-enoyl]amino]-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-3-methyl-6-oxohexanoic acid
• PubChem CID: 169232280
• Molecular Formula: C49H60IN8O8-
• Molecular Weight: 1015.97 g/mol
• Exact Mass: 1015.36
• IUPAC Name: (5S)-6-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-[[(2S)-6-[[(E)-3-[6-(ethyliodanuidylmethyl)-3-pyridinyl]prop-2-enoyl]amino]-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-3-methyl-6-oxohexanoic acid
• SMILES: CC[I-]Cc1ccc(/C=C/C(=O)NCCCC[C@H](NC(=O)Cc2ccc(NC(=O)Nc3ccccc3C)cc2)C(=O)N[C@@H](CC(C)CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)cn1
• InChI: InChI=1S/C49H60IN8O8/c1-4-50-30-38-23-19-36(31-53-38)20-24-43(59)52-25-11-10-16-40(55-44(60)29-35-17-21-37(22-18-35)54-49(66)58-39-15-9-8-12-33(39)3)47(64)57-42(26-32(2)27-45(61)62)48(65)56-41(46(51)63)28-34-13-6-5-7-14-34/h5-9,12-15,17-24,31-32,40-42H,4,10-11,16,25-30H2,1-3H3,(H2,51,63)(H,52,59)(H,55,60)(H,56,65)(H,57,64)(H,61,62)(H2,54,58,66)/q-1/b24-20+/t32?,40-,41-,42-/m0/s1
• InChIKey: JQVASPHWLWFZCZ-VMVHQXCXSA-N
• XLogP: 1.87
• TPSA: 250.81 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 26
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1015.97
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S)-6-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-[[(2S)-6-[[(E)-3-[6-(ethyliodanuidylmethyl)-3-pyridinyl]prop-2-enoyl]amino]-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-3-methyl-6-oxohexanoic acid?

The IUPAC name of (5S)-6-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-[[(2S)-6-[[(E)-3-[6-(ethyliodanuidylmethyl)-3-pyridinyl]prop-2-enoyl]amino]-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-3-methyl-6-oxohexanoic acid (CID 169232280) is (5S)-6-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-[[(2S)-6-[[(E)-3-[6-(ethyliodanuidylmethyl)-3-pyridinyl]prop-2-enoyl]amino]-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-3-methyl-6-oxohexanoic acid.

What is the SMILES notation for (5S)-6-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-[[(2S)-6-[[(E)-3-[6-(ethyliodanuidylmethyl)-3-pyridinyl]prop-2-enoyl]amino]-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-3-methyl-6-oxohexanoic acid?

The canonical SMILES for (5S)-6-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-[[(2S)-6-[[(E)-3-[6-(ethyliodanuidylmethyl)-3-pyridinyl]prop-2-enoyl]amino]-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-3-methyl-6-oxohexanoic acid is CC[I-]Cc1ccc(/C=C/C(=O)NCCCC[C@H](NC(=O)Cc2ccc(NC(=O)Nc3ccccc3C)cc2)C(=O)N[C@@H](CC(C)CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)cn1.

What is the InChIKey of (5S)-6-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-[[(2S)-6-[[(E)-3-[6-(ethyliodanuidylmethyl)-3-pyridinyl]prop-2-enoyl]amino]-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-3-methyl-6-oxohexanoic acid?

The InChIKey is JQVASPHWLWFZCZ-VMVHQXCXSA-N. The full InChI is InChI=1S/C49H60IN8O8/c1-4-50-30-38-23-19-36(31-53-38)20-24-43(59)52-25-11-10-16-40(55-44(60)29-35-17-21-37(22-18-35)54-49(66)58-39-15-9-8-12-33(39)3)47(64)57-42(26-32(2)27-45(61)62)48(65)56-41(46(51)63)28-34-13-6-5-7-14-34/h5-9,12-15,17-24,31-32,40-42H,4,10-11,16,25-30H2,1-3H3,(H2,51,63)(H,52,59)(H,55,60)(H,56,65)(H,57,64)(H,61,62)(H2,54,58,66)/q-1/b24-20+/t32?,40-,41-,42-/m0/s1.

What are the key properties of (5S)-6-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-[[(2S)-6-[[(E)-3-[6-(ethyliodanuidylmethyl)-3-pyridinyl]prop-2-enoyl]amino]-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-3-methyl-6-oxohexanoic acid?

(5S)-6-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-[[(2S)-6-[[(E)-3-[6-(ethyliodanuidylmethyl)-3-pyridinyl]prop-2-enoyl]amino]-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-3-methyl-6-oxohexanoic acid has a molecular weight of 1015.97 g/mol, XLogP of 1.87, 26 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-6-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-[[(2S)-6-[[(E)-3-[6-(ethyliodanuidylmethyl)-3-pyridinyl]prop-2-enoyl]amino]-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-3-methyl-6-oxohexanoic acid is sourced from PubChem (CID 169232280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).