(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]-4-methylpentanoic acid

C40H72N14O12 — CID 10123904

About (2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]-4-methylpentanoic acid

(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]-4-methylpentanoic acid (PubChem CID 10123904) has the molecular formula C40H72N14O12 and a molecular weight of 941.10 g/mol. Its IUPAC name is (2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]-4-methylpentanoic acid
• PubChem CID: 10123904
• Molecular Formula: C40H72N14O12
• Molecular Weight: 941.10 g/mol
• Exact Mass: 940.55
• IUPAC Name: (2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]-4-methylpentanoic acid
• SMILES: CC(C)C[C@H](NC(=O)CNC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C)C(=O)O
• InChI: InChI=1S/C40H72N14O12/c1-18(2)13-25(36(62)48-22(8)33(59)47-16-29(56)46-17-30(57)50-27(39(65)66)14-19(3)4)52-34(60)23(9)49-37(63)26(15-28(42)55)53-35(61)24(11-10-12-45-40(43)44)51-38(64)31(20(5)6)54-32(58)21(7)41/h18-27,31H,10-17,41H2,1-9H3,(H2,42,55)(H,46,56)(H,47,59)(H,48,62)(H,49,63)(H,50,57)(H,51,64)(H,52,60)(H,53,61)(H,54,58)(H,65,66)(H4,43,44,45)/t21-,22-,23-,24-,25-,26-,27-,31-/m0/s1
• InChIKey: WUANYOCJVBEELI-CLBRJLNISA-N
• XLogP: -5.24
• TPSA: 432.71 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 13
• Rotatable Bonds: 30
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	941.10
LogP ≤ 5	-5.24
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	13

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-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]-4-methylpentanoic acid?

The IUPAC name of (2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]-4-methylpentanoic acid (CID 10123904) is (2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]-4-methylpentanoic acid.

What is the SMILES notation for (2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]-4-methylpentanoic acid?

The canonical SMILES for (2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)CNC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C)C(=O)O.

What is the InChIKey of (2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]-4-methylpentanoic acid?

The InChIKey is WUANYOCJVBEELI-CLBRJLNISA-N. The full InChI is InChI=1S/C40H72N14O12/c1-18(2)13-25(36(62)48-22(8)33(59)47-16-29(56)46-17-30(57)50-27(39(65)66)14-19(3)4)52-34(60)23(9)49-37(63)26(15-28(42)55)53-35(61)24(11-10-12-45-40(43)44)51-38(64)31(20(5)6)54-32(58)21(7)41/h18-27,31H,10-17,41H2,1-9H3,(H2,42,55)(H,46,56)(H,47,59)(H,48,62)(H,49,63)(H,50,57)(H,51,64)(H,52,60)(H,53,61)(H,54,58)(H,65,66)(H4,43,44,45)/t21-,22-,23-,24-,25-,26-,27-,31-/m0/s1.

What are the key properties of (2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]-4-methylpentanoic acid?

(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]-4-methylpentanoic acid has a molecular weight of 941.10 g/mol, XLogP of -5.24, 30 rotatable bonds, 14 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 10123904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).