(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

C29H43N11O11 — CID 175728000

About (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 175728000) has the molecular formula C29H43N11O11 and a molecular weight of 721.73 g/mol. Its IUPAC name is (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• PubChem CID: 175728000
• Molecular Formula: C29H43N11O11
• Molecular Weight: 721.73 g/mol
• Exact Mass: 721.31
• IUPAC Name: (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• SMILES: NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C29H43N11O11/c30-13-22(43)36-19(12-23(44)45)27(49)40-18(11-21(32)42)26(48)38-16(9-14-5-2-1-3-6-14)24(46)39-17(10-20(31)41)25(47)37-15(28(50)51)7-4-8-35-29(33)34/h1-3,5-6,15-19H,4,7-13,30H2,(H2,31,41)(H2,32,42)(H,36,43)(H,37,47)(H,38,48)(H,39,46)(H,40,49)(H,44,45)(H,50,51)(H4,33,34,35)/t15-,16-,17-,18-,19-/m0/s1
• InChIKey: SLTSVXLEOGZMKN-VMXHOPILSA-N
• XLogP: -6.02
• TPSA: 396.70 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 11
• Rotatable Bonds: 23
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	721.73
LogP ≤ 5	-6.02
H-Bond Donors ≤ 5	12
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 (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The IUPAC name of (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (CID 175728000) is (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

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

What is the InChIKey of (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The InChIKey is SLTSVXLEOGZMKN-VMXHOPILSA-N. The full InChI is InChI=1S/C29H43N11O11/c30-13-22(43)36-19(12-23(44)45)27(49)40-18(11-21(32)42)26(48)38-16(9-14-5-2-1-3-6-14)24(46)39-17(10-20(31)41)25(47)37-15(28(50)51)7-4-8-35-29(33)34/h1-3,5-6,15-19H,4,7-13,30H2,(H2,31,41)(H2,32,42)(H,36,43)(H,37,47)(H,38,48)(H,39,46)(H,40,49)(H,44,45)(H,50,51)(H4,33,34,35)/t15-,16-,17-,18-,19-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 721.73 g/mol, XLogP of -6.02, 23 rotatable bonds, 12 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 175728000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).