(4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-(methylamino)-1-oxohexan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-(hexadecanoylamino)-5-oxopentanoic acid

C39H73N9O9 — CID 88573015

About (4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-(methylamino)-1-oxohexan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-(hexadecanoylamino)-5-oxopentanoic acid

(4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-(methylamino)-1-oxohexan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-(hexadecanoylamino)-5-oxopentanoic acid (PubChem CID 88573015) has the molecular formula C39H73N9O9 and a molecular weight of 812.07 g/mol. Its IUPAC name is (4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-(methylamino)-1-oxohexan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-(hexadecanoylamino)-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-(methylamino)-1-oxohexan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-(hexadecanoylamino)-5-oxopentanoic acid
• PubChem CID: 88573015
• Molecular Formula: C39H73N9O9
• Molecular Weight: 812.07 g/mol
• Exact Mass: 811.55
• IUPAC Name: (4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-(methylamino)-1-oxohexan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-(hexadecanoylamino)-5-oxopentanoic acid
• SMILES: CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)NC
• InChI: InChI=1S/C39H73N9O9/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-21-32(49)45-30(22-24-33(50)51)37(56)47-29(20-18-27-44-39(41)42)36(55)48-31(23-25-34(52)53)38(57)46-28(35(54)43-2)19-16-17-26-40/h28-31H,3-27,40H2,1-2H3,(H,43,54)(H,45,49)(H,46,57)(H,47,56)(H,48,55)(H,50,51)(H,52,53)(H4,41,42,44)/t28-,29-,30-,31-/m0/s1
• InChIKey: OUBQFKSOWUFRKT-ORYMTKCHSA-N
• XLogP: 2.07
• TPSA: 310.52 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 9
• Rotatable Bonds: 36
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.07
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	9

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 (4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-(methylamino)-1-oxohexan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-(hexadecanoylamino)-5-oxopentanoic acid?

The IUPAC name of (4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-(methylamino)-1-oxohexan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-(hexadecanoylamino)-5-oxopentanoic acid (CID 88573015) is (4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-(methylamino)-1-oxohexan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-(hexadecanoylamino)-5-oxopentanoic acid.

What is the SMILES notation for (4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-(methylamino)-1-oxohexan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-(hexadecanoylamino)-5-oxopentanoic acid?

The canonical SMILES for (4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-(methylamino)-1-oxohexan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-(hexadecanoylamino)-5-oxopentanoic acid is CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)NC.

What is the InChIKey of (4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-(methylamino)-1-oxohexan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-(hexadecanoylamino)-5-oxopentanoic acid?

The InChIKey is OUBQFKSOWUFRKT-ORYMTKCHSA-N. The full InChI is InChI=1S/C39H73N9O9/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-21-32(49)45-30(22-24-33(50)51)37(56)47-29(20-18-27-44-39(41)42)36(55)48-31(23-25-34(52)53)38(57)46-28(35(54)43-2)19-16-17-26-40/h28-31H,3-27,40H2,1-2H3,(H,43,54)(H,45,49)(H,46,57)(H,47,56)(H,48,55)(H,50,51)(H,52,53)(H4,41,42,44)/t28-,29-,30-,31-/m0/s1.

What are the key properties of (4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-(methylamino)-1-oxohexan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-(hexadecanoylamino)-5-oxopentanoic acid?

(4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-(methylamino)-1-oxohexan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-(hexadecanoylamino)-5-oxopentanoic acid has a molecular weight of 812.07 g/mol, XLogP of 2.07, 36 rotatable bonds, 10 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-(methylamino)-1-oxohexan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-(hexadecanoylamino)-5-oxopentanoic acid is sourced from PubChem (CID 88573015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).