(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid

C27H43N9O10 — CID 11273789

About (2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 11273789) has the molecular formula C27H43N9O10 and a molecular weight of 653.69 g/mol. Its IUPAC name is (2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 11273789
• Molecular Formula: C27H43N9O10
• Molecular Weight: 653.69 g/mol
• Exact Mass: 653.31
• IUPAC Name: (2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
• SMILES: NCCCC[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H](N)CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)O
• InChI: InChI=1S/C27H43N9O10/c28-8-2-1-4-17(26(44)36-9-3-5-20(36)27(45)46)34-25(43)18(10-15-11-30-14-32-15)33-21(38)12-31-24(42)19(13-37)35-23(41)16(29)6-7-22(39)40/h11,14,16-20,37H,1-10,12-13,28-29H2,(H,30,32)(H,31,42)(H,33,38)(H,34,43)(H,35,41)(H,39,40)(H,45,46)/t16-,17-,18-,19-,20-/m0/s1
• InChIKey: DALOFQWCRKKUOX-HVTWWXFQSA-N
• XLogP: -4.09
• TPSA: 312.26 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	653.69
LogP ≤ 5	-4.09
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid (CID 11273789) is (2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid is NCCCC[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H](N)CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)O.

What is the InChIKey of (2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid?

The InChIKey is DALOFQWCRKKUOX-HVTWWXFQSA-N. The full InChI is InChI=1S/C27H43N9O10/c28-8-2-1-4-17(26(44)36-9-3-5-20(36)27(45)46)34-25(43)18(10-15-11-30-14-32-15)33-21(38)12-31-24(42)19(13-37)35-23(41)16(29)6-7-22(39)40/h11,14,16-20,37H,1-10,12-13,28-29H2,(H,30,32)(H,31,42)(H,33,38)(H,34,43)(H,35,41)(H,39,40)(H,45,46)/t16-,17-,18-,19-,20-/m0/s1.

What are the key properties of (2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid?

(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 653.69 g/mol, XLogP of -4.09, 20 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 11273789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).