2-[[(2S,4R)-4-hydroxy-1-[(2S)-1-[2-[[(2S)-2-[[(2S)-1-[2-[[(2S,4R)-4-hydroxy-1-[(2S)-pyrrolidin-1-ium-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetic acid

C34H52N9O12+ — CID 176730567

About 2-[[(2S,4R)-4-hydroxy-1-[(2S)-1-[2-[[(2S)-2-[[(2S)-1-[2-[[(2S,4R)-4-hydroxy-1-[(2S)-pyrrolidin-1-ium-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetic acid

2-[[(2S,4R)-4-hydroxy-1-[(2S)-1-[2-[[(2S)-2-[[(2S)-1-[2-[[(2S,4R)-4-hydroxy-1-[(2S)-pyrrolidin-1-ium-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetic acid (PubChem CID 176730567) has the molecular formula C34H52N9O12+ and a molecular weight of 778.84 g/mol. Its IUPAC name is 2-[[(2S,4R)-4-hydroxy-1-[(2S)-1-[2-[[(2S)-2-[[(2S)-1-[2-[[(2S,4R)-4-hydroxy-1-[(2S)-pyrrolidin-1-ium-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[(2S,4R)-4-hydroxy-1-[(2S)-1-[2-[[(2S)-2-[[(2S)-1-[2-[[(2S,4R)-4-hydroxy-1-[(2S)-pyrrolidin-1-ium-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetic acid
• PubChem CID: 176730567
• Molecular Formula: C34H52N9O12+
• Molecular Weight: 778.84 g/mol
• Exact Mass: 778.37
• IUPAC Name: 2-[[(2S,4R)-4-hydroxy-1-[(2S)-1-[2-[[(2S)-2-[[(2S)-1-[2-[[(2S,4R)-4-hydroxy-1-[(2S)-pyrrolidin-1-ium-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetic acid
• SMILES: C[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCC[NH2+]1)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)O
• InChI: InChI=1S/C34H51N9O12/c1-18(29(50)36-13-27(47)41-10-4-7-23(41)34(55)43-17-20(45)12-25(43)31(52)38-15-28(48)49)39-32(53)22-6-3-9-40(22)26(46)14-37-30(51)24-11-19(44)16-42(24)33(54)21-5-2-8-35-21/h18-25,35,44-45H,2-17H2,1H3,(H,36,50)(H,37,51)(H,38,52)(H,39,53)(H,48,49)/p+1/t18-,19+,20+,21-,22-,23-,24-,25-/m0/s1
• InChIKey: KWQQBVQMLJJBBN-ZYDBYGMNSA-O
• XLogP: -6.44
• TPSA: 292.01 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	778.84
LogP ≤ 5	-6.44
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,4R)-4-hydroxy-1-[(2S)-1-[2-[[(2S)-2-[[(2S)-1-[2-[[(2S,4R)-4-hydroxy-1-[(2S)-pyrrolidin-1-ium-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetic acid?

The IUPAC name of 2-[[(2S,4R)-4-hydroxy-1-[(2S)-1-[2-[[(2S)-2-[[(2S)-1-[2-[[(2S,4R)-4-hydroxy-1-[(2S)-pyrrolidin-1-ium-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetic acid (CID 176730567) is 2-[[(2S,4R)-4-hydroxy-1-[(2S)-1-[2-[[(2S)-2-[[(2S)-1-[2-[[(2S,4R)-4-hydroxy-1-[(2S)-pyrrolidin-1-ium-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetic acid.

What is the SMILES notation for 2-[[(2S,4R)-4-hydroxy-1-[(2S)-1-[2-[[(2S)-2-[[(2S)-1-[2-[[(2S,4R)-4-hydroxy-1-[(2S)-pyrrolidin-1-ium-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetic acid?

The canonical SMILES for 2-[[(2S,4R)-4-hydroxy-1-[(2S)-1-[2-[[(2S)-2-[[(2S)-1-[2-[[(2S,4R)-4-hydroxy-1-[(2S)-pyrrolidin-1-ium-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetic acid is C[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCC[NH2+]1)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)O.

What is the InChIKey of 2-[[(2S,4R)-4-hydroxy-1-[(2S)-1-[2-[[(2S)-2-[[(2S)-1-[2-[[(2S,4R)-4-hydroxy-1-[(2S)-pyrrolidin-1-ium-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetic acid?

The InChIKey is KWQQBVQMLJJBBN-ZYDBYGMNSA-O. The full InChI is InChI=1S/C34H51N9O12/c1-18(29(50)36-13-27(47)41-10-4-7-23(41)34(55)43-17-20(45)12-25(43)31(52)38-15-28(48)49)39-32(53)22-6-3-9-40(22)26(46)14-37-30(51)24-11-19(44)16-42(24)33(54)21-5-2-8-35-21/h18-25,35,44-45H,2-17H2,1H3,(H,36,50)(H,37,51)(H,38,52)(H,39,53)(H,48,49)/p+1/t18-,19+,20+,21-,22-,23-,24-,25-/m0/s1.

What are the key properties of 2-[[(2S,4R)-4-hydroxy-1-[(2S)-1-[2-[[(2S)-2-[[(2S)-1-[2-[[(2S,4R)-4-hydroxy-1-[(2S)-pyrrolidin-1-ium-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetic acid?

2-[[(2S,4R)-4-hydroxy-1-[(2S)-1-[2-[[(2S)-2-[[(2S)-1-[2-[[(2S,4R)-4-hydroxy-1-[(2S)-pyrrolidin-1-ium-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetic acid has a molecular weight of 778.84 g/mol, XLogP of -6.44, 13 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S,4R)-4-hydroxy-1-[(2S)-1-[2-[[(2S)-2-[[(2S)-1-[2-[[(2S,4R)-4-hydroxy-1-[(2S)-pyrrolidin-1-ium-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetic acid is sourced from PubChem (CID 176730567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).