(2S)-2-[[(2S)-4-amino-2-[[2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid

C25H38N10O8 — CID 175727982

About (2S)-2-[[(2S)-4-amino-2-[[2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid

(2S)-2-[[(2S)-4-amino-2-[[2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid (PubChem CID 175727982) has the molecular formula C25H38N10O8 and a molecular weight of 606.64 g/mol. Its IUPAC name is (2S)-2-[[(2S)-4-amino-2-[[2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-4-amino-2-[[2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 175727982
• Molecular Formula: C25H38N10O8
• Molecular Weight: 606.64 g/mol
• Exact Mass: 606.29
• IUPAC Name: (2S)-2-[[(2S)-4-amino-2-[[2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid
• SMILES: NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C25H38N10O8/c26-11-19(37)33-15(7-4-8-30-25(28)29)22(40)32-12-20(38)31-13-21(39)34-16(10-18(27)36)23(41)35-17(24(42)43)9-14-5-2-1-3-6-14/h1-3,5-6,15-17H,4,7-13,26H2,(H2,27,36)(H,31,38)(H,32,40)(H,33,37)(H,34,39)(H,35,41)(H,42,43)(H4,28,29,30)/t15-,16-,17-/m0/s1
• InChIKey: PISMITONFDRSRY-ULQDDVLXSA-N
• XLogP: -5.11
• TPSA: 316.31 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.64
LogP ≤ 5	-5.11
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 (2S)-2-[[(2S)-4-amino-2-[[2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid?

The IUPAC name of (2S)-2-[[(2S)-4-amino-2-[[2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid (CID 175727982) is (2S)-2-[[(2S)-4-amino-2-[[2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-4-amino-2-[[2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-4-amino-2-[[2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid is NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-4-amino-2-[[2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid?

The InChIKey is PISMITONFDRSRY-ULQDDVLXSA-N. The full InChI is InChI=1S/C25H38N10O8/c26-11-19(37)33-15(7-4-8-30-25(28)29)22(40)32-12-20(38)31-13-21(39)34-16(10-18(27)36)23(41)35-17(24(42)43)9-14-5-2-1-3-6-14/h1-3,5-6,15-17H,4,7-13,26H2,(H2,27,36)(H,31,38)(H,32,40)(H,33,37)(H,34,39)(H,35,41)(H,42,43)(H4,28,29,30)/t15-,16-,17-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-4-amino-2-[[2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid?

(2S)-2-[[(2S)-4-amino-2-[[2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 606.64 g/mol, XLogP of -5.11, 19 rotatable bonds, 10 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-4-amino-2-[[2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 175727982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).