(5S)-6-[[1-[2-[2-[2-[[4-[2-[2-[2-[[4-[[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-amino-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylcarbamoyl]cyclohexyl]amino]-5-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-6-oxohexanoic acid

C79H116N16O19S — CID 52950148

About (5S)-6-[[1-[2-[2-[2-[[4-[2-[2-[2-[[4-[[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-amino-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylcarbamoyl]cyclohexyl]amino]-5-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-6-oxohexanoic acid

(5S)-6-[[1-[2-[2-[2-[[4-[2-[2-[2-[[4-[[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-amino-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylcarbamoyl]cyclohexyl]amino]-5-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-6-oxohexanoic acid (PubChem CID 52950148) has the molecular formula C79H116N16O19S and a molecular weight of 1625.96 g/mol. Its IUPAC name is (5S)-6-[[1-[2-[2-[2-[[4-[2-[2-[2-[[4-[[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-amino-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylcarbamoyl]cyclohexyl]amino]-5-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-6-oxohexanoic acid.

Molecular Properties

• Compound Name: (5S)-6-[[1-[2-[2-[2-[[4-[2-[2-[2-[[4-[[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-amino-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylcarbamoyl]cyclohexyl]amino]-5-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-6-oxohexanoic acid
• PubChem CID: 52950148
• Molecular Formula: C79H116N16O19S
• Molecular Weight: 1625.96 g/mol
• Exact Mass: 1624.83
• IUPAC Name: (5S)-6-[[1-[2-[2-[2-[[4-[2-[2-[2-[[4-[[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-amino-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylcarbamoyl]cyclohexyl]amino]-5-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-6-oxohexanoic acid
• SMILES: Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CCCCNC(=O)/C=C/c2cccnc2)C(=O)N[C@@H](CCCC(=O)O)C(=O)NC2(C(=O)NCCOCCOCCNC(=O)CCC(=O)NCCOCCOCCNC(=O)CCC(=O)N[C@@H](CCCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@@H]43)C(N)=O)CCCCC2)cc1
• InChI: InChI=1S/C79H116N16O19S/c1-54-15-3-4-17-58(54)92-77(109)88-57-27-24-55(25-28-57)51-70(102)90-60(19-8-12-38-83-65(97)29-26-56-16-14-36-81-52-56)74(106)91-61(20-13-23-71(103)104)75(107)95-79(34-9-2-10-35-79)76(108)87-42-46-114-50-49-113-44-40-85-67(99)31-30-66(98)84-39-43-111-47-48-112-45-41-86-68(100)32-33-69(101)89-59(73(80)105)18-7-11-37-82-64(96)22-6-5-21-63-72-62(53-115-63)93-78(110)94-72/h3-4,14-17,24-29,36,52,59-63,72H,2,5-13,18-23,30-35,37-51,53H2,1H3,(H2,80,105)(H,82,96)(H,83,97)(H,84,98)(H,85,99)(H,86,100)(H,87,108)(H,89,101)(H,90,102)(H,91,106)(H,95,107)(H,103,104)(H2,88,92,109)(H2,93,94,110)/b29-26+/t59-,60-,61-,62-,63-,72-/m0/s1
• InChIKey: VUNYEECIZBRUQS-IXJTZUEASA-N
• XLogP: 2.69
• TPSA: 503.46 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 20
• Rotatable Bonds: 57
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1625.96
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S)-6-[[1-[2-[2-[2-[[4-[2-[2-[2-[[4-[[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-amino-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylcarbamoyl]cyclohexyl]amino]-5-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-6-oxohexanoic acid?

The IUPAC name of (5S)-6-[[1-[2-[2-[2-[[4-[2-[2-[2-[[4-[[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-amino-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylcarbamoyl]cyclohexyl]amino]-5-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-6-oxohexanoic acid (CID 52950148) is (5S)-6-[[1-[2-[2-[2-[[4-[2-[2-[2-[[4-[[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-amino-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylcarbamoyl]cyclohexyl]amino]-5-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-6-oxohexanoic acid.

What is the SMILES notation for (5S)-6-[[1-[2-[2-[2-[[4-[2-[2-[2-[[4-[[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-amino-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylcarbamoyl]cyclohexyl]amino]-5-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-6-oxohexanoic acid?

The canonical SMILES for (5S)-6-[[1-[2-[2-[2-[[4-[2-[2-[2-[[4-[[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-amino-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylcarbamoyl]cyclohexyl]amino]-5-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-6-oxohexanoic acid is Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CCCCNC(=O)/C=C/c2cccnc2)C(=O)N[C@@H](CCCC(=O)O)C(=O)NC2(C(=O)NCCOCCOCCNC(=O)CCC(=O)NCCOCCOCCNC(=O)CCC(=O)N[C@@H](CCCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@@H]43)C(N)=O)CCCCC2)cc1.

What is the InChIKey of (5S)-6-[[1-[2-[2-[2-[[4-[2-[2-[2-[[4-[[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-amino-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylcarbamoyl]cyclohexyl]amino]-5-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-6-oxohexanoic acid?

The InChIKey is VUNYEECIZBRUQS-IXJTZUEASA-N. The full InChI is InChI=1S/C79H116N16O19S/c1-54-15-3-4-17-58(54)92-77(109)88-57-27-24-55(25-28-57)51-70(102)90-60(19-8-12-38-83-65(97)29-26-56-16-14-36-81-52-56)74(106)91-61(20-13-23-71(103)104)75(107)95-79(34-9-2-10-35-79)76(108)87-42-46-114-50-49-113-44-40-85-67(99)31-30-66(98)84-39-43-111-47-48-112-45-41-86-68(100)32-33-69(101)89-59(73(80)105)18-7-11-37-82-64(96)22-6-5-21-63-72-62(53-115-63)93-78(110)94-72/h3-4,14-17,24-29,36,52,59-63,72H,2,5-13,18-23,30-35,37-51,53H2,1H3,(H2,80,105)(H,82,96)(H,83,97)(H,84,98)(H,85,99)(H,86,100)(H,87,108)(H,89,101)(H,90,102)(H,91,106)(H,95,107)(H,103,104)(H2,88,92,109)(H2,93,94,110)/b29-26+/t59-,60-,61-,62-,63-,72-/m0/s1.

What are the key properties of (5S)-6-[[1-[2-[2-[2-[[4-[2-[2-[2-[[4-[[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-amino-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylcarbamoyl]cyclohexyl]amino]-5-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-6-oxohexanoic acid?

(5S)-6-[[1-[2-[2-[2-[[4-[2-[2-[2-[[4-[[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-amino-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylcarbamoyl]cyclohexyl]amino]-5-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-6-oxohexanoic acid has a molecular weight of 1625.96 g/mol, XLogP of 2.69, 57 rotatable bonds, 16 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-6-[[1-[2-[2-[2-[[4-[2-[2-[2-[[4-[[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-amino-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylcarbamoyl]cyclohexyl]amino]-5-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-6-oxohexanoic acid is sourced from PubChem (CID 52950148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).