(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-5-(diaminomethylamino)pentanoic acid

C32H59N11O9 — CID 78225146

About (2S)-2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-5-(diaminomethylamino)pentanoic acid

(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-5-(diaminomethylamino)pentanoic acid (PubChem CID 78225146) has the molecular formula C32H59N11O9 and a molecular weight of 741.89 g/mol. Its IUPAC name is (2S)-2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-5-(diaminomethylamino)pentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-5-(diaminomethylamino)pentanoic acid
• PubChem CID: 78225146
• Molecular Formula: C32H59N11O9
• Molecular Weight: 741.89 g/mol
• Exact Mass: 741.45
• IUPAC Name: (2S)-2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-5-(diaminomethylamino)pentanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(N)N)C(=O)O
• InChI: InChI=1S/C32H59N11O9/c1-6-17(4)25(29(49)38-15-24(45)40-20(31(51)52)9-7-11-37-32(35)36)42-26(46)18(5)39-27(47)21(14-23(34)44)41-28(48)22-10-8-12-43(22)30(50)19(33)13-16(2)3/h16-22,25,32,37H,6-15,33,35-36H2,1-5H3,(H2,34,44)(H,38,49)(H,39,47)(H,40,45)(H,41,48)(H,42,46)(H,51,52)/t17-,18-,19-,20-,21-,22-,25-/m0/s1
• InChIKey: VVISMOSKEMRNKX-FGIKLMJHSA-N
• XLogP: -4.00
• TPSA: 336.29 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 12
• Rotatable Bonds: 23
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	741.89
LogP ≤ 5	-4.00
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-5-(diaminomethylamino)pentanoic acid?

The IUPAC name of (2S)-2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-5-(diaminomethylamino)pentanoic acid (CID 78225146) is (2S)-2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-5-(diaminomethylamino)pentanoic acid.

What is the SMILES notation for (2S)-2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-5-(diaminomethylamino)pentanoic acid?

The canonical SMILES for (2S)-2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-5-(diaminomethylamino)pentanoic acid is CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(N)N)C(=O)O.

What is the InChIKey of (2S)-2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-5-(diaminomethylamino)pentanoic acid?

The InChIKey is VVISMOSKEMRNKX-FGIKLMJHSA-N. The full InChI is InChI=1S/C32H59N11O9/c1-6-17(4)25(29(49)38-15-24(45)40-20(31(51)52)9-7-11-37-32(35)36)42-26(46)18(5)39-27(47)21(14-23(34)44)41-28(48)22-10-8-12-43(22)30(50)19(33)13-16(2)3/h16-22,25,32,37H,6-15,33,35-36H2,1-5H3,(H2,34,44)(H,38,49)(H,39,47)(H,40,45)(H,41,48)(H,42,46)(H,51,52)/t17-,18-,19-,20-,21-,22-,25-/m0/s1.

What are the key properties of (2S)-2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-5-(diaminomethylamino)pentanoic acid?

(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-5-(diaminomethylamino)pentanoic acid has a molecular weight of 741.89 g/mol, XLogP of -4.00, 23 rotatable bonds, 11 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-5-(diaminomethylamino)pentanoic acid is sourced from PubChem (CID 78225146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).