(4S)-5-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]propanoyl]amino]-5-oxopentanoic acid

C43H75N11O15 — CID 10170273

About (4S)-5-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]propanoyl]amino]-5-oxopentanoic acid

(4S)-5-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]propanoyl]amino]-5-oxopentanoic acid (PubChem CID 10170273) has the molecular formula C43H75N11O15 and a molecular weight of 986.13 g/mol. Its IUPAC name is (4S)-5-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]propanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]propanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 10170273
• Molecular Formula: C43H75N11O15
• Molecular Weight: 986.13 g/mol
• Exact Mass: 985.54
• IUPAC Name: (4S)-5-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]propanoyl]amino]-5-oxopentanoic acid
• SMILES: CC(C)C[C@H](N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)O)C(C)C)C(C)C
• InChI: InChI=1S/C43H75N11O15/c1-20(2)19-25(45)37(62)53-33(21(3)4)42(67)52-28(13-16-31(56)57)39(64)48-24(8)36(61)50-29(14-17-32(58)59)40(65)51-27(12-15-30(46)55)38(63)47-23(7)35(60)49-26(11-9-10-18-44)41(66)54-34(22(5)6)43(68)69/h20-29,33-34H,9-19,44-45H2,1-8H3,(H2,46,55)(H,47,63)(H,48,64)(H,49,60)(H,50,61)(H,51,65)(H,52,67)(H,53,62)(H,54,66)(H,56,57)(H,58,59)(H,68,69)/t23-,24-,25-,26-,27-,28-,29-,33-,34-/m0/s1
• InChIKey: UACCTMJOZMTZSQ-DKRQVWQVSA-N
• XLogP: -3.20
• TPSA: 439.83 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 14
• Rotatable Bonds: 34
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	986.13
LogP ≤ 5	-3.20
H-Bond Donors ≤ 5	14
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 (4S)-5-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]propanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-5-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]propanoyl]amino]-5-oxopentanoic acid (CID 10170273) is (4S)-5-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]propanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-5-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]propanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-5-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]propanoyl]amino]-5-oxopentanoic acid is CC(C)C[C@H](N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)O)C(C)C)C(C)C.

What is the InChIKey of (4S)-5-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]propanoyl]amino]-5-oxopentanoic acid?

The InChIKey is UACCTMJOZMTZSQ-DKRQVWQVSA-N. The full InChI is InChI=1S/C43H75N11O15/c1-20(2)19-25(45)37(62)53-33(21(3)4)42(67)52-28(13-16-31(56)57)39(64)48-24(8)36(61)50-29(14-17-32(58)59)40(65)51-27(12-15-30(46)55)38(63)47-23(7)35(60)49-26(11-9-10-18-44)41(66)54-34(22(5)6)43(68)69/h20-29,33-34H,9-19,44-45H2,1-8H3,(H2,46,55)(H,47,63)(H,48,64)(H,49,60)(H,50,61)(H,51,65)(H,52,67)(H,53,62)(H,54,66)(H,56,57)(H,58,59)(H,68,69)/t23-,24-,25-,26-,27-,28-,29-,33-,34-/m0/s1.

What are the key properties of (4S)-5-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]propanoyl]amino]-5-oxopentanoic acid?

(4S)-5-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]propanoyl]amino]-5-oxopentanoic acid has a molecular weight of 986.13 g/mol, XLogP of -3.20, 34 rotatable bonds, 14 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]propanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 10170273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).