4-[[(2S)-1-amino-6-[3-[2-[2-[3-[2-[2-[2,5-bis[(2-propan-2-ylsulfanylacetyl)amino]pentanoylamino]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]propanoylamino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid

C39H71N7O13S2 — CID 177296827

About 4-[[(2S)-1-amino-6-[3-[2-[2-[3-[2-[2-[2,5-bis[(2-propan-2-ylsulfanylacetyl)amino]pentanoylamino]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]propanoylamino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid

4-[[(2S)-1-amino-6-[3-[2-[2-[3-[2-[2-[2,5-bis[(2-propan-2-ylsulfanylacetyl)amino]pentanoylamino]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]propanoylamino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 177296827) has the molecular formula C39H71N7O13S2 and a molecular weight of 910.17 g/mol. Its IUPAC name is 4-[[(2S)-1-amino-6-[3-[2-[2-[3-[2-[2-[2,5-bis[(2-propan-2-ylsulfanylacetyl)amino]pentanoylamino]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]propanoylamino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[(2S)-1-amino-6-[3-[2-[2-[3-[2-[2-[2,5-bis[(2-propan-2-ylsulfanylacetyl)amino]pentanoylamino]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]propanoylamino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 177296827
• Molecular Formula: C39H71N7O13S2
• Molecular Weight: 910.17 g/mol
• Exact Mass: 909.46
• IUPAC Name: 4-[[(2S)-1-amino-6-[3-[2-[2-[3-[2-[2-[2,5-bis[(2-propan-2-ylsulfanylacetyl)amino]pentanoylamino]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]propanoylamino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid
• SMILES: CC(C)SCC(=O)NCCCC(NC(=O)CSC(C)C)C(=O)NCCOCCOCCC(=O)NCCOCCOCCC(=O)NCCCC[C@H](NC(=O)CCC(=O)O)C(N)=O
• InChI: InChI=1S/C39H71N7O13S2/c1-28(2)60-26-35(50)42-15-7-9-31(46-36(51)27-61-29(3)4)39(55)44-17-21-59-25-23-57-19-13-33(48)43-16-20-58-24-22-56-18-12-32(47)41-14-6-5-8-30(38(40)54)45-34(49)10-11-37(52)53/h28-31H,5-27H2,1-4H3,(H2,40,54)(H,41,47)(H,42,50)(H,43,48)(H,44,55)(H,45,49)(H,46,51)(H,52,53)/t30-,31?/m0/s1
• InChIKey: ZNHCFPRMSBAYES-FSRLHOSWSA-N
• XLogP: -0.15
• TPSA: 291.91 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 40
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	910.17
LogP ≤ 5	-0.15
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-1-amino-6-[3-[2-[2-[3-[2-[2-[2,5-bis[(2-propan-2-ylsulfanylacetyl)amino]pentanoylamino]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]propanoylamino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of 4-[[(2S)-1-amino-6-[3-[2-[2-[3-[2-[2-[2,5-bis[(2-propan-2-ylsulfanylacetyl)amino]pentanoylamino]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]propanoylamino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid (CID 177296827) is 4-[[(2S)-1-amino-6-[3-[2-[2-[3-[2-[2-[2,5-bis[(2-propan-2-ylsulfanylacetyl)amino]pentanoylamino]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]propanoylamino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 4-[[(2S)-1-amino-6-[3-[2-[2-[3-[2-[2-[2,5-bis[(2-propan-2-ylsulfanylacetyl)amino]pentanoylamino]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]propanoylamino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for 4-[[(2S)-1-amino-6-[3-[2-[2-[3-[2-[2-[2,5-bis[(2-propan-2-ylsulfanylacetyl)amino]pentanoylamino]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]propanoylamino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid is CC(C)SCC(=O)NCCCC(NC(=O)CSC(C)C)C(=O)NCCOCCOCCC(=O)NCCOCCOCCC(=O)NCCCC[C@H](NC(=O)CCC(=O)O)C(N)=O.

What is the InChIKey of 4-[[(2S)-1-amino-6-[3-[2-[2-[3-[2-[2-[2,5-bis[(2-propan-2-ylsulfanylacetyl)amino]pentanoylamino]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]propanoylamino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid?

The InChIKey is ZNHCFPRMSBAYES-FSRLHOSWSA-N. The full InChI is InChI=1S/C39H71N7O13S2/c1-28(2)60-26-35(50)42-15-7-9-31(46-36(51)27-61-29(3)4)39(55)44-17-21-59-25-23-57-19-13-33(48)43-16-20-58-24-22-56-18-12-32(47)41-14-6-5-8-30(38(40)54)45-34(49)10-11-37(52)53/h28-31H,5-27H2,1-4H3,(H2,40,54)(H,41,47)(H,42,50)(H,43,48)(H,44,55)(H,45,49)(H,46,51)(H,52,53)/t30-,31?/m0/s1.

What are the key properties of 4-[[(2S)-1-amino-6-[3-[2-[2-[3-[2-[2-[2,5-bis[(2-propan-2-ylsulfanylacetyl)amino]pentanoylamino]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]propanoylamino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid?

4-[[(2S)-1-amino-6-[3-[2-[2-[3-[2-[2-[2,5-bis[(2-propan-2-ylsulfanylacetyl)amino]pentanoylamino]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]propanoylamino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 910.17 g/mol, XLogP of -0.15, 40 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2S)-1-amino-6-[3-[2-[2-[3-[2-[2-[2,5-bis[(2-propan-2-ylsulfanylacetyl)amino]pentanoylamino]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]propanoylamino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 177296827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).