(4S)-5-[[(3S)-7-amino-2-oxoheptan-3-yl]amino]-4-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-(hexadecanoylamino)-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]pentanoyl]amino]-5-oxopentanoic acid

C40H75N9O10 — CID 88573029

About (4S)-5-[[(3S)-7-amino-2-oxoheptan-3-yl]amino]-4-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-(hexadecanoylamino)-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]pentanoyl]amino]-5-oxopentanoic acid

(4S)-5-[[(3S)-7-amino-2-oxoheptan-3-yl]amino]-4-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-(hexadecanoylamino)-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]pentanoyl]amino]-5-oxopentanoic acid (PubChem CID 88573029) has the molecular formula C40H75N9O10 and a molecular weight of 842.09 g/mol. Its IUPAC name is (4S)-5-[[(3S)-7-amino-2-oxoheptan-3-yl]amino]-4-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-(hexadecanoylamino)-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]pentanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-[[(3S)-7-amino-2-oxoheptan-3-yl]amino]-4-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-(hexadecanoylamino)-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]pentanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 88573029
• Molecular Formula: C40H75N9O10
• Molecular Weight: 842.09 g/mol
• Exact Mass: 841.56
• IUPAC Name: (4S)-5-[[(3S)-7-amino-2-oxoheptan-3-yl]amino]-4-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-(hexadecanoylamino)-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]pentanoyl]amino]-5-oxopentanoic acid
• SMILES: CCCCCCCCCCCCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(C)=O
• InChI: InChI=1S/C40H75N9O10/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-21-34(53)45-32(26-50)38(58)49-33(27-51)39(59)47-30(20-18-25-44-40(42)43)36(56)48-31(22-23-35(54)55)37(57)46-29(28(2)52)19-16-17-24-41/h29-33,50-51H,3-27,41H2,1-2H3,(H,45,53)(H,46,57)(H,47,59)(H,48,56)(H,49,58)(H,54,55)(H4,42,43,44)/t29-,30-,31-,32-,33-/m0/s1
• InChIKey: YOGOZKOYJAQKOH-ZTTXAYQISA-N
• XLogP: 0.51
• TPSA: 330.75 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 11
• Rotatable Bonds: 37
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	842.09
LogP ≤ 5	0.51
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	11

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-[[(3S)-7-amino-2-oxoheptan-3-yl]amino]-4-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-(hexadecanoylamino)-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]pentanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-5-[[(3S)-7-amino-2-oxoheptan-3-yl]amino]-4-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-(hexadecanoylamino)-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]pentanoyl]amino]-5-oxopentanoic acid (CID 88573029) is (4S)-5-[[(3S)-7-amino-2-oxoheptan-3-yl]amino]-4-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-(hexadecanoylamino)-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]pentanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-5-[[(3S)-7-amino-2-oxoheptan-3-yl]amino]-4-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-(hexadecanoylamino)-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]pentanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-5-[[(3S)-7-amino-2-oxoheptan-3-yl]amino]-4-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-(hexadecanoylamino)-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]pentanoyl]amino]-5-oxopentanoic acid is CCCCCCCCCCCCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(C)=O.

What is the InChIKey of (4S)-5-[[(3S)-7-amino-2-oxoheptan-3-yl]amino]-4-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-(hexadecanoylamino)-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]pentanoyl]amino]-5-oxopentanoic acid?

The InChIKey is YOGOZKOYJAQKOH-ZTTXAYQISA-N. The full InChI is InChI=1S/C40H75N9O10/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-21-34(53)45-32(26-50)38(58)49-33(27-51)39(59)47-30(20-18-25-44-40(42)43)36(56)48-31(22-23-35(54)55)37(57)46-29(28(2)52)19-16-17-24-41/h29-33,50-51H,3-27,41H2,1-2H3,(H,45,53)(H,46,57)(H,47,59)(H,48,56)(H,49,58)(H,54,55)(H4,42,43,44)/t29-,30-,31-,32-,33-/m0/s1.

What are the key properties of (4S)-5-[[(3S)-7-amino-2-oxoheptan-3-yl]amino]-4-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-(hexadecanoylamino)-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]pentanoyl]amino]-5-oxopentanoic acid?

(4S)-5-[[(3S)-7-amino-2-oxoheptan-3-yl]amino]-4-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-(hexadecanoylamino)-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]pentanoyl]amino]-5-oxopentanoic acid has a molecular weight of 842.09 g/mol, XLogP of 0.51, 37 rotatable bonds, 11 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[[(3S)-7-amino-2-oxoheptan-3-yl]amino]-4-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-(hexadecanoylamino)-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]pentanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 88573029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).