1-(6-amino-6-oxohexanoyl)-2-N,5-N-bis[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]pyrrolidine-2,5-dicarboxamide

C28H48N4O14 — CID 163434845

About 1-(6-amino-6-oxohexanoyl)-2-N,5-N-bis[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]pyrrolidine-2,5-dicarboxamide

1-(6-amino-6-oxohexanoyl)-2-N,5-N-bis[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]pyrrolidine-2,5-dicarboxamide (PubChem CID 163434845) has the molecular formula C28H48N4O14 and a molecular weight of 664.71 g/mol. Its IUPAC name is 1-(6-amino-6-oxohexanoyl)-2-N,5-N-bis[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]pyrrolidine-2,5-dicarboxamide.

Molecular Properties

• Compound Name: 1-(6-amino-6-oxohexanoyl)-2-N,5-N-bis[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]pyrrolidine-2,5-dicarboxamide
• PubChem CID: 163434845
• Molecular Formula: C28H48N4O14
• Molecular Weight: 664.71 g/mol
• Exact Mass: 664.32
• IUPAC Name: 1-(6-amino-6-oxohexanoyl)-2-N,5-N-bis[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]pyrrolidine-2,5-dicarboxamide
• SMILES: C[C@@H]1O[C@@H](OCCNC(=O)C2CCC(C(=O)NCCO[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)N2C(=O)CCCCC(N)=O)[C@@H](O)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C28H48N4O14/c1-13-19(35)21(37)23(39)27(45-13)43-11-9-30-25(41)15-7-8-16(32(15)18(34)6-4-3-5-17(29)33)26(42)31-10-12-44-28-24(40)22(38)20(36)14(2)46-28/h13-16,19-24,27-28,35-40H,3-12H2,1-2H3,(H2,29,33)(H,30,41)(H,31,42)/t13-,14-,15?,16?,19+,20+,21+,22+,23-,24-,27+,28+/m0/s1
• InChIKey: ATOXCRDNARBOKB-KAHOSYFNSA-N
• XLogP: -4.69
• TPSA: 279.90 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	664.71
LogP ≤ 5	-4.69
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(6-amino-6-oxohexanoyl)-2-N,5-N-bis[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]pyrrolidine-2,5-dicarboxamide?

The IUPAC name of 1-(6-amino-6-oxohexanoyl)-2-N,5-N-bis[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]pyrrolidine-2,5-dicarboxamide (CID 163434845) is 1-(6-amino-6-oxohexanoyl)-2-N,5-N-bis[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]pyrrolidine-2,5-dicarboxamide.

What is the SMILES notation for 1-(6-amino-6-oxohexanoyl)-2-N,5-N-bis[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]pyrrolidine-2,5-dicarboxamide?

The canonical SMILES for 1-(6-amino-6-oxohexanoyl)-2-N,5-N-bis[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]pyrrolidine-2,5-dicarboxamide is C[C@@H]1O[C@@H](OCCNC(=O)C2CCC(C(=O)NCCO[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)N2C(=O)CCCCC(N)=O)[C@@H](O)[C@H](O)[C@@H]1O.

What is the InChIKey of 1-(6-amino-6-oxohexanoyl)-2-N,5-N-bis[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]pyrrolidine-2,5-dicarboxamide?

The InChIKey is ATOXCRDNARBOKB-KAHOSYFNSA-N. The full InChI is InChI=1S/C28H48N4O14/c1-13-19(35)21(37)23(39)27(45-13)43-11-9-30-25(41)15-7-8-16(32(15)18(34)6-4-3-5-17(29)33)26(42)31-10-12-44-28-24(40)22(38)20(36)14(2)46-28/h13-16,19-24,27-28,35-40H,3-12H2,1-2H3,(H2,29,33)(H,30,41)(H,31,42)/t13-,14-,15?,16?,19+,20+,21+,22+,23-,24-,27+,28+/m0/s1.

What are the key properties of 1-(6-amino-6-oxohexanoyl)-2-N,5-N-bis[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]pyrrolidine-2,5-dicarboxamide?

1-(6-amino-6-oxohexanoyl)-2-N,5-N-bis[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]pyrrolidine-2,5-dicarboxamide has a molecular weight of 664.71 g/mol, XLogP of -4.69, 15 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6-amino-6-oxohexanoyl)-2-N,5-N-bis[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]pyrrolidine-2,5-dicarboxamide is sourced from PubChem (CID 163434845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).