N-[(2S)-6-amino-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]octadecanamide

C42H74N6O6 — CID 100971109

About N-[(2S)-6-amino-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]octadecanamide

N-[(2S)-6-amino-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]octadecanamide (PubChem CID 100971109) has the molecular formula C42H74N6O6 and a molecular weight of 759.09 g/mol. Its IUPAC name is N-[(2S)-6-amino-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]octadecanamide.

Molecular Properties

• Compound Name: N-[(2S)-6-amino-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]octadecanamide
• PubChem CID: 100971109
• Molecular Formula: C42H74N6O6
• Molecular Weight: 759.09 g/mol
• Exact Mass: 758.57
• IUPAC Name: N-[(2S)-6-amino-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]octadecanamide
• SMILES: CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(N)=O
• InChI: InChI=1S/C42H74N6O6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-38(50)46-35(22-20-21-28-43)41(53)45-32(4)40(52)48-37(30-33-24-26-34(49)27-25-33)42(54)47-36(39(44)51)29-31(2)3/h24-27,31-32,35-37,49H,5-23,28-30,43H2,1-4H3,(H2,44,51)(H,45,53)(H,46,50)(H,47,54)(H,48,52)/t32-,35+,36+,37+/m1/s1
• InChIKey: VARKDKPDBDSZFG-CKIYRECASA-N
• XLogP: 5.82
• TPSA: 205.74 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 32
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	759.09
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-6-amino-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]octadecanamide?

The IUPAC name of N-[(2S)-6-amino-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]octadecanamide (CID 100971109) is N-[(2S)-6-amino-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]octadecanamide.

What is the SMILES notation for N-[(2S)-6-amino-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]octadecanamide?

The canonical SMILES for N-[(2S)-6-amino-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]octadecanamide is CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(N)=O.

What is the InChIKey of N-[(2S)-6-amino-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]octadecanamide?

The InChIKey is VARKDKPDBDSZFG-CKIYRECASA-N. The full InChI is InChI=1S/C42H74N6O6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-38(50)46-35(22-20-21-28-43)41(53)45-32(4)40(52)48-37(30-33-24-26-34(49)27-25-33)42(54)47-36(39(44)51)29-31(2)3/h24-27,31-32,35-37,49H,5-23,28-30,43H2,1-4H3,(H2,44,51)(H,45,53)(H,46,50)(H,47,54)(H,48,52)/t32-,35+,36+,37+/m1/s1.

What are the key properties of N-[(2S)-6-amino-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]octadecanamide?

N-[(2S)-6-amino-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]octadecanamide has a molecular weight of 759.09 g/mol, XLogP of 5.82, 32 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-6-amino-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]octadecanamide is sourced from PubChem (CID 100971109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).