(2S)-1-[2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid

C28H48N10O10 — CID 44629336

About (2S)-1-[2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid

(2S)-1-[2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid (PubChem CID 44629336) has the molecular formula C28H48N10O10 and a molecular weight of 684.75 g/mol. Its IUPAC name is (2S)-1-[2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 44629336
• Molecular Formula: C28H48N10O10
• Molecular Weight: 684.75 g/mol
• Exact Mass: 684.36
• IUPAC Name: (2S)-1-[2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)O
• InChI: InChI=1S/C28H48N10O10/c1-3-14(2)22(37-23(43)15(29)12-21(41)42)26(46)36-16(6-4-10-33-28(31)32)25(45)35-17(8-9-19(30)39)24(44)34-13-20(40)38-11-5-7-18(38)27(47)48/h14-18,22H,3-13,29H2,1-2H3,(H2,30,39)(H,34,44)(H,35,45)(H,36,46)(H,37,43)(H,41,42)(H,47,48)(H4,31,32,33)/t14-,15-,16-,17-,18-,22-/m0/s1
• InChIKey: AKKLLRPKOUYJGS-GJYPYGGVSA-N
• XLogP: -4.20
• TPSA: 344.82 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.75
LogP ≤ 5	-4.20
H-Bond Donors ≤ 5	10
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)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S)-1-[2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid (CID 44629336) is (2S)-1-[2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S)-1-[2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S)-1-[2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid is CC[C@H](C)[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)O.

What is the InChIKey of (2S)-1-[2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid?

The InChIKey is AKKLLRPKOUYJGS-GJYPYGGVSA-N. The full InChI is InChI=1S/C28H48N10O10/c1-3-14(2)22(37-23(43)15(29)12-21(41)42)26(46)36-16(6-4-10-33-28(31)32)25(45)35-17(8-9-19(30)39)24(44)34-13-20(40)38-11-5-7-18(38)27(47)48/h14-18,22H,3-13,29H2,1-2H3,(H2,30,39)(H,34,44)(H,35,45)(H,36,46)(H,37,43)(H,41,42)(H,47,48)(H4,31,32,33)/t14-,15-,16-,17-,18-,22-/m0/s1.

What are the key properties of (2S)-1-[2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid?

(2S)-1-[2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid has a molecular weight of 684.75 g/mol, XLogP of -4.20, 21 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 44629336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).