(3S)-3-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(2S)-1-[2-(dihexadecylamino)ethylamino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid

C52H103N9O6 — CID 25150051

About (3S)-3-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(2S)-1-[2-(dihexadecylamino)ethylamino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid

(3S)-3-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(2S)-1-[2-(dihexadecylamino)ethylamino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 25150051) has the molecular formula C52H103N9O6 and a molecular weight of 950.45 g/mol. Its IUPAC name is (3S)-3-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(2S)-1-[2-(dihexadecylamino)ethylamino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(2S)-1-[2-(dihexadecylamino)ethylamino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 25150051
• Molecular Formula: C52H103N9O6
• Molecular Weight: 950.45 g/mol
• Exact Mass: 949.80
• IUPAC Name: (3S)-3-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(2S)-1-[2-(dihexadecylamino)ethylamino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
• SMILES: CCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCC)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](N)CCCN=C(N)N
• InChI: InChI=1S/C52H103N9O6/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-37-61(38-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)39-36-56-50(66)45(40-43(3)4)60-51(67)46(41-48(63)64)59-47(62)42-58-49(65)44(53)34-33-35-57-52(54)55/h43-46H,5-42,53H2,1-4H3,(H,56,66)(H,58,65)(H,59,62)(H,60,67)(H,63,64)(H4,54,55,57)/t44-,45-,46-/m0/s1
• InChIKey: HZRKMZQVFAZOHE-LCALOIESSA-N
• XLogP: 8.35
• TPSA: 247.36 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 48
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	950.45
LogP ≤ 5	8.35
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

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 (3S)-3-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(2S)-1-[2-(dihexadecylamino)ethylamino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(2S)-1-[2-(dihexadecylamino)ethylamino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid (CID 25150051) is (3S)-3-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(2S)-1-[2-(dihexadecylamino)ethylamino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(2S)-1-[2-(dihexadecylamino)ethylamino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(2S)-1-[2-(dihexadecylamino)ethylamino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid is CCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCC)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](N)CCCN=C(N)N.

What is the InChIKey of (3S)-3-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(2S)-1-[2-(dihexadecylamino)ethylamino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?

The InChIKey is HZRKMZQVFAZOHE-LCALOIESSA-N. The full InChI is InChI=1S/C52H103N9O6/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-37-61(38-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)39-36-56-50(66)45(40-43(3)4)60-51(67)46(41-48(63)64)59-47(62)42-58-49(65)44(53)34-33-35-57-52(54)55/h43-46H,5-42,53H2,1-4H3,(H,56,66)(H,58,65)(H,59,62)(H,60,67)(H,63,64)(H4,54,55,57)/t44-,45-,46-/m0/s1.

What are the key properties of (3S)-3-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(2S)-1-[2-(dihexadecylamino)ethylamino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?

(3S)-3-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(2S)-1-[2-(dihexadecylamino)ethylamino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 950.45 g/mol, XLogP of 8.35, 48 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(2S)-1-[2-(dihexadecylamino)ethylamino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 25150051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).