(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(2S,3S)-3-methyl-2-[[(2S)-4-methyl-2-(octadecanoylamino)pentanoyl]amino]pentanoyl]amino]acetyl]amino]pentanoyl]amino]-4-methylpentanoic acid

C44H84N8O7 — CID 10290485

About (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(2S,3S)-3-methyl-2-[[(2S)-4-methyl-2-(octadecanoylamino)pentanoyl]amino]pentanoyl]amino]acetyl]amino]pentanoyl]amino]-4-methylpentanoic acid

(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(2S,3S)-3-methyl-2-[[(2S)-4-methyl-2-(octadecanoylamino)pentanoyl]amino]pentanoyl]amino]acetyl]amino]pentanoyl]amino]-4-methylpentanoic acid (PubChem CID 10290485) has the molecular formula C44H84N8O7 and a molecular weight of 837.20 g/mol. Its IUPAC name is (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(2S,3S)-3-methyl-2-[[(2S)-4-methyl-2-(octadecanoylamino)pentanoyl]amino]pentanoyl]amino]acetyl]amino]pentanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(2S,3S)-3-methyl-2-[[(2S)-4-methyl-2-(octadecanoylamino)pentanoyl]amino]pentanoyl]amino]acetyl]amino]pentanoyl]amino]-4-methylpentanoic acid
• PubChem CID: 10290485
• Molecular Formula: C44H84N8O7
• Molecular Weight: 837.20 g/mol
• Exact Mass: 836.65
• IUPAC Name: (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(2S,3S)-3-methyl-2-[[(2S)-4-methyl-2-(octadecanoylamino)pentanoyl]amino]pentanoyl]amino]acetyl]amino]pentanoyl]amino]-4-methylpentanoic acid
• SMILES: CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)CC
• InChI: InChI=1S/C44H84N8O7/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26-37(53)50-35(28-31(3)4)41(56)52-39(33(7)9-2)42(57)48-30-38(54)49-34(25-24-27-47-44(45)46)40(55)51-36(43(58)59)29-32(5)6/h31-36,39H,8-30H2,1-7H3,(H,48,57)(H,49,54)(H,50,53)(H,51,55)(H,52,56)(H,58,59)(H4,45,46,47)/t33-,34-,35-,36-,39-/m0/s1
• InChIKey: UYNAAXMWPWPCTQ-CPOSEVCPSA-N
• XLogP: 5.58
• TPSA: 247.20 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 36
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	837.20
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(2S,3S)-3-methyl-2-[[(2S)-4-methyl-2-(octadecanoylamino)pentanoyl]amino]pentanoyl]amino]acetyl]amino]pentanoyl]amino]-4-methylpentanoic acid?

The IUPAC name of (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(2S,3S)-3-methyl-2-[[(2S)-4-methyl-2-(octadecanoylamino)pentanoyl]amino]pentanoyl]amino]acetyl]amino]pentanoyl]amino]-4-methylpentanoic acid (CID 10290485) is (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(2S,3S)-3-methyl-2-[[(2S)-4-methyl-2-(octadecanoylamino)pentanoyl]amino]pentanoyl]amino]acetyl]amino]pentanoyl]amino]-4-methylpentanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(2S,3S)-3-methyl-2-[[(2S)-4-methyl-2-(octadecanoylamino)pentanoyl]amino]pentanoyl]amino]acetyl]amino]pentanoyl]amino]-4-methylpentanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(2S,3S)-3-methyl-2-[[(2S)-4-methyl-2-(octadecanoylamino)pentanoyl]amino]pentanoyl]amino]acetyl]amino]pentanoyl]amino]-4-methylpentanoic acid is CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)CC.

What is the InChIKey of (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(2S,3S)-3-methyl-2-[[(2S)-4-methyl-2-(octadecanoylamino)pentanoyl]amino]pentanoyl]amino]acetyl]amino]pentanoyl]amino]-4-methylpentanoic acid?

The InChIKey is UYNAAXMWPWPCTQ-CPOSEVCPSA-N. The full InChI is InChI=1S/C44H84N8O7/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26-37(53)50-35(28-31(3)4)41(56)52-39(33(7)9-2)42(57)48-30-38(54)49-34(25-24-27-47-44(45)46)40(55)51-36(43(58)59)29-32(5)6/h31-36,39H,8-30H2,1-7H3,(H,48,57)(H,49,54)(H,50,53)(H,51,55)(H,52,56)(H,58,59)(H4,45,46,47)/t33-,34-,35-,36-,39-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(2S,3S)-3-methyl-2-[[(2S)-4-methyl-2-(octadecanoylamino)pentanoyl]amino]pentanoyl]amino]acetyl]amino]pentanoyl]amino]-4-methylpentanoic acid?

(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(2S,3S)-3-methyl-2-[[(2S)-4-methyl-2-(octadecanoylamino)pentanoyl]amino]pentanoyl]amino]acetyl]amino]pentanoyl]amino]-4-methylpentanoic acid has a molecular weight of 837.20 g/mol, XLogP of 5.58, 36 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(2S,3S)-3-methyl-2-[[(2S)-4-methyl-2-(octadecanoylamino)pentanoyl]amino]pentanoyl]amino]acetyl]amino]pentanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 10290485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).