(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid

C33H55N11O9 — CID 175827099

About (2S)-1-[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid

(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid (PubChem CID 175827099) has the molecular formula C33H55N11O9 and a molecular weight of 749.87 g/mol. Its IUPAC name is (2S)-1-[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 175827099
• Molecular Formula: C33H55N11O9
• Molecular Weight: 749.87 g/mol
• Exact Mass: 749.42
• IUPAC Name: (2S)-1-[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
• SMILES: CC(C)C[C@H](NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N1CCC[C@H]1C(=O)O
• InChI: InChI=1S/C33H55N11O9/c1-19(2)15-21(40-25(45)17-38-30(50)22-8-4-14-44(22)31(51)23-9-5-12-42(23)26(46)16-34)29(49)41-20(7-3-11-37-33(35)36)28(48)39-18-27(47)43-13-6-10-24(43)32(52)53/h19-24H,3-18,34H2,1-2H3,(H,38,50)(H,39,48)(H,40,45)(H,41,49)(H,52,53)(H4,35,36,37)/t20-,21-,22-,23-,24-/m0/s1
• InChIKey: GTMIOYYZTJEDHA-LSBAASHUSA-N
• XLogP: -3.70
• TPSA: 305.05 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.87
LogP ≤ 5	-3.70
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

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)-1-[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S)-1-[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid (CID 175827099) is (2S)-1-[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S)-1-[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S)-1-[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid is CC(C)C[C@H](NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N1CCC[C@H]1C(=O)O.

What is the InChIKey of (2S)-1-[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid?

The InChIKey is GTMIOYYZTJEDHA-LSBAASHUSA-N. The full InChI is InChI=1S/C33H55N11O9/c1-19(2)15-21(40-25(45)17-38-30(50)22-8-4-14-44(22)31(51)23-9-5-12-42(23)26(46)16-34)29(49)41-20(7-3-11-37-33(35)36)28(48)39-18-27(47)43-13-6-10-24(43)32(52)53/h19-24H,3-18,34H2,1-2H3,(H,38,50)(H,39,48)(H,40,45)(H,41,49)(H,52,53)(H4,35,36,37)/t20-,21-,22-,23-,24-/m0/s1.

What are the key properties of (2S)-1-[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid?

(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid has a molecular weight of 749.87 g/mol, XLogP of -3.70, 18 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 175827099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).