N-[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]hexadecanamide

C33H55N5O3 — CID 46865226

About N-[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]hexadecanamide

N-[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]hexadecanamide (PubChem CID 46865226) has the molecular formula C33H55N5O3 and a molecular weight of 569.84 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]hexadecanamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]hexadecanamide
• PubChem CID: 46865226
• Molecular Formula: C33H55N5O3
• Molecular Weight: 569.84 g/mol
• Exact Mass: 569.43
• IUPAC Name: N-[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]hexadecanamide
• SMILES: CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(N)=O
• InChI: InChI=1S/C33H55N5O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-22-31(39)37-30(24-26-25-36-28-20-16-15-19-27(26)28)33(41)38-29(32(35)40)21-17-18-23-34/h15-16,19-20,25,29-30,36H,2-14,17-18,21-24,34H2,1H3,(H2,35,40)(H,37,39)(H,38,41)/t29-,30-/m0/s1
• InChIKey: XBCZBFURNSAJKL-KYJUHHDHSA-N
• XLogP: 5.78
• TPSA: 143.10 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 4
• Rotatable Bonds: 24
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.84
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]hexadecanamide?

The IUPAC name of N-[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]hexadecanamide (CID 46865226) is N-[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]hexadecanamide.

What is the SMILES notation for N-[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]hexadecanamide?

The canonical SMILES for N-[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]hexadecanamide is CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(N)=O.

What is the InChIKey of N-[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]hexadecanamide?

The InChIKey is XBCZBFURNSAJKL-KYJUHHDHSA-N. The full InChI is InChI=1S/C33H55N5O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-22-31(39)37-30(24-26-25-36-28-20-16-15-19-27(26)28)33(41)38-29(32(35)40)21-17-18-23-34/h15-16,19-20,25,29-30,36H,2-14,17-18,21-24,34H2,1H3,(H2,35,40)(H,37,39)(H,38,41)/t29-,30-/m0/s1.

What are the key properties of N-[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]hexadecanamide?

N-[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]hexadecanamide has a molecular weight of 569.84 g/mol, XLogP of 5.78, 24 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]hexadecanamide is sourced from PubChem (CID 46865226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).