(2S)-2-[[(3R,4R)-4-[[(1S)-1-carboxypentyl]carbamoyl]-1-[4-oxo-4-[2-[2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethoxy]ethylamino]butanoyl]pyrrolidine-3-carbonyl]amino]hexanoic acid

C32H54N4O14 — CID 145435436

About (2S)-2-[[(3R,4R)-4-[[(1S)-1-carboxypentyl]carbamoyl]-1-[4-oxo-4-[2-[2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethoxy]ethylamino]butanoyl]pyrrolidine-3-carbonyl]amino]hexanoic acid

(2S)-2-[[(3R,4R)-4-[[(1S)-1-carboxypentyl]carbamoyl]-1-[4-oxo-4-[2-[2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethoxy]ethylamino]butanoyl]pyrrolidine-3-carbonyl]amino]hexanoic acid (PubChem CID 145435436) has the molecular formula C32H54N4O14 and a molecular weight of 718.80 g/mol. Its IUPAC name is (2S)-2-[[(3R,4R)-4-[[(1S)-1-carboxypentyl]carbamoyl]-1-[4-oxo-4-[2-[2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethoxy]ethylamino]butanoyl]pyrrolidine-3-carbonyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(3R,4R)-4-[[(1S)-1-carboxypentyl]carbamoyl]-1-[4-oxo-4-[2-[2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethoxy]ethylamino]butanoyl]pyrrolidine-3-carbonyl]amino]hexanoic acid
• PubChem CID: 145435436
• Molecular Formula: C32H54N4O14
• Molecular Weight: 718.80 g/mol
• Exact Mass: 718.36
• IUPAC Name: (2S)-2-[[(3R,4R)-4-[[(1S)-1-carboxypentyl]carbamoyl]-1-[4-oxo-4-[2-[2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethoxy]ethylamino]butanoyl]pyrrolidine-3-carbonyl]amino]hexanoic acid
• SMILES: CCCC[C@H](NC(=O)[C@H]1CN(C(=O)CCC(=O)NCCOCCO[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)C[C@@H]1C(=O)N[C@@H](CCCC)C(=O)O)C(=O)O
• InChI: InChI=1S/C32H54N4O14/c1-4-6-8-21(30(44)45)34-28(42)19-16-36(17-20(19)29(43)35-22(31(46)47)9-7-5-2)24(38)11-10-23(37)33-12-13-48-14-15-49-32-27(41)26(40)25(39)18(3)50-32/h18-22,25-27,32,39-41H,4-17H2,1-3H3,(H,33,37)(H,34,42)(H,35,43)(H,44,45)(H,46,47)/t18-,19-,20-,21-,22-,25-,26+,27+,32+/m0/s1
• InChIKey: WEZYNIGKXAHYFL-SJTWGGTASA-N
• XLogP: -1.66
• TPSA: 270.59 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 22
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	718.80
LogP ≤ 5	-1.66
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3R,4R)-4-[[(1S)-1-carboxypentyl]carbamoyl]-1-[4-oxo-4-[2-[2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethoxy]ethylamino]butanoyl]pyrrolidine-3-carbonyl]amino]hexanoic acid?

The IUPAC name of (2S)-2-[[(3R,4R)-4-[[(1S)-1-carboxypentyl]carbamoyl]-1-[4-oxo-4-[2-[2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethoxy]ethylamino]butanoyl]pyrrolidine-3-carbonyl]amino]hexanoic acid (CID 145435436) is (2S)-2-[[(3R,4R)-4-[[(1S)-1-carboxypentyl]carbamoyl]-1-[4-oxo-4-[2-[2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethoxy]ethylamino]butanoyl]pyrrolidine-3-carbonyl]amino]hexanoic acid.

What is the SMILES notation for (2S)-2-[[(3R,4R)-4-[[(1S)-1-carboxypentyl]carbamoyl]-1-[4-oxo-4-[2-[2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethoxy]ethylamino]butanoyl]pyrrolidine-3-carbonyl]amino]hexanoic acid?

The canonical SMILES for (2S)-2-[[(3R,4R)-4-[[(1S)-1-carboxypentyl]carbamoyl]-1-[4-oxo-4-[2-[2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethoxy]ethylamino]butanoyl]pyrrolidine-3-carbonyl]amino]hexanoic acid is CCCC[C@H](NC(=O)[C@H]1CN(C(=O)CCC(=O)NCCOCCO[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)C[C@@H]1C(=O)N[C@@H](CCCC)C(=O)O)C(=O)O.

What is the InChIKey of (2S)-2-[[(3R,4R)-4-[[(1S)-1-carboxypentyl]carbamoyl]-1-[4-oxo-4-[2-[2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethoxy]ethylamino]butanoyl]pyrrolidine-3-carbonyl]amino]hexanoic acid?

The InChIKey is WEZYNIGKXAHYFL-SJTWGGTASA-N. The full InChI is InChI=1S/C32H54N4O14/c1-4-6-8-21(30(44)45)34-28(42)19-16-36(17-20(19)29(43)35-22(31(46)47)9-7-5-2)24(38)11-10-23(37)33-12-13-48-14-15-49-32-27(41)26(40)25(39)18(3)50-32/h18-22,25-27,32,39-41H,4-17H2,1-3H3,(H,33,37)(H,34,42)(H,35,43)(H,44,45)(H,46,47)/t18-,19-,20-,21-,22-,25-,26+,27+,32+/m0/s1.

What are the key properties of (2S)-2-[[(3R,4R)-4-[[(1S)-1-carboxypentyl]carbamoyl]-1-[4-oxo-4-[2-[2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethoxy]ethylamino]butanoyl]pyrrolidine-3-carbonyl]amino]hexanoic acid?

(2S)-2-[[(3R,4R)-4-[[(1S)-1-carboxypentyl]carbamoyl]-1-[4-oxo-4-[2-[2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethoxy]ethylamino]butanoyl]pyrrolidine-3-carbonyl]amino]hexanoic acid has a molecular weight of 718.80 g/mol, XLogP of -1.66, 22 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(3R,4R)-4-[[(1S)-1-carboxypentyl]carbamoyl]-1-[4-oxo-4-[2-[2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethoxy]ethylamino]butanoyl]pyrrolidine-3-carbonyl]amino]hexanoic acid is sourced from PubChem (CID 145435436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).