(4S)-4-[[(2S)-6-amino-2-(octadecanoylamino)hexanoyl]amino]-5-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid

C40H65N5O7 — CID 57111977

About (4S)-4-[[(2S)-6-amino-2-(octadecanoylamino)hexanoyl]amino]-5-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid

(4S)-4-[[(2S)-6-amino-2-(octadecanoylamino)hexanoyl]amino]-5-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid (PubChem CID 57111977) has the molecular formula C40H65N5O7 and a molecular weight of 727.99 g/mol. Its IUPAC name is (4S)-4-[[(2S)-6-amino-2-(octadecanoylamino)hexanoyl]amino]-5-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[(2S)-6-amino-2-(octadecanoylamino)hexanoyl]amino]-5-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid
• PubChem CID: 57111977
• Molecular Formula: C40H65N5O7
• Molecular Weight: 727.99 g/mol
• Exact Mass: 727.49
• IUPAC Name: (4S)-4-[[(2S)-6-amino-2-(octadecanoylamino)hexanoyl]amino]-5-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid
• SMILES: CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
• InChI: InChI=1S/C40H65N5O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-24-36(46)43-33(23-19-20-27-41)38(49)44-34(25-26-37(47)48)39(50)45-35(40(51)52)28-30-29-42-32-22-18-17-21-31(30)32/h17-18,21-22,29,33-35,42H,2-16,19-20,23-28,41H2,1H3,(H,43,46)(H,44,49)(H,45,50)(H,47,48)(H,51,52)/t33-,34-,35-/m0/s1
• InChIKey: OOTLAYSNYPLESQ-IMKBVMFZSA-N
• XLogP: 6.50
• TPSA: 203.71 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 31
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	727.99
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-6-amino-2-(octadecanoylamino)hexanoyl]amino]-5-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[[(2S)-6-amino-2-(octadecanoylamino)hexanoyl]amino]-5-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid (CID 57111977) is (4S)-4-[[(2S)-6-amino-2-(octadecanoylamino)hexanoyl]amino]-5-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[[(2S)-6-amino-2-(octadecanoylamino)hexanoyl]amino]-5-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[[(2S)-6-amino-2-(octadecanoylamino)hexanoyl]amino]-5-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid is CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.

What is the InChIKey of (4S)-4-[[(2S)-6-amino-2-(octadecanoylamino)hexanoyl]amino]-5-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid?

The InChIKey is OOTLAYSNYPLESQ-IMKBVMFZSA-N. The full InChI is InChI=1S/C40H65N5O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-24-36(46)43-33(23-19-20-27-41)38(49)44-34(25-26-37(47)48)39(50)45-35(40(51)52)28-30-29-42-32-22-18-17-21-31(30)32/h17-18,21-22,29,33-35,42H,2-16,19-20,23-28,41H2,1H3,(H,43,46)(H,44,49)(H,45,50)(H,47,48)(H,51,52)/t33-,34-,35-/m0/s1.

What are the key properties of (4S)-4-[[(2S)-6-amino-2-(octadecanoylamino)hexanoyl]amino]-5-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid?

(4S)-4-[[(2S)-6-amino-2-(octadecanoylamino)hexanoyl]amino]-5-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid has a molecular weight of 727.99 g/mol, XLogP of 6.50, 31 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[(2S)-6-amino-2-(octadecanoylamino)hexanoyl]amino]-5-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 57111977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).