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

C29H49N3O14 — CID 118017105

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

(3S,4R)-1-(6-oxoheptanoyl)-3-N,4-N-bis[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]pyrrolidine-3,4-dicarboxamide (PubChem CID 118017105) has the molecular formula C29H49N3O14 and a molecular weight of 663.72 g/mol. Its IUPAC name is (3S,4R)-1-(6-oxoheptanoyl)-3-N,4-N-bis[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]pyrrolidine-3,4-dicarboxamide.

Molecular Properties

• Compound Name: (3S,4R)-1-(6-oxoheptanoyl)-3-N,4-N-bis[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]pyrrolidine-3,4-dicarboxamide
• PubChem CID: 118017105
• Molecular Formula: C29H49N3O14
• Molecular Weight: 663.72 g/mol
• Exact Mass: 663.32
• IUPAC Name: (3S,4R)-1-(6-oxoheptanoyl)-3-N,4-N-bis[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]pyrrolidine-3,4-dicarboxamide
• SMILES: CC(=O)CCCCC(=O)N1C[C@H](C(=O)NCCO[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](C(=O)NCCO[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)C1
• InChI: InChI=1S/C29H49N3O14/c1-14(33)6-4-5-7-19(34)32-12-17(26(41)30-8-10-43-28-24(39)22(37)20(35)15(2)45-28)18(13-32)27(42)31-9-11-44-29-25(40)23(38)21(36)16(3)46-29/h15-18,20-25,28-29,35-40H,4-13H2,1-3H3,(H,30,41)(H,31,42)/t15-,16-,17-,18+,20+,21+,22+,23+,24-,25-,28+,29+/m0/s1
• InChIKey: NTQDIASFKSYVTA-AQSMSIEWSA-N
• XLogP: -3.87
• TPSA: 253.88 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	663.72
LogP ≤ 5	-3.87
H-Bond Donors ≤ 5	8
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 (3S,4R)-1-(6-oxoheptanoyl)-3-N,4-N-bis[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]pyrrolidine-3,4-dicarboxamide?

The IUPAC name of (3S,4R)-1-(6-oxoheptanoyl)-3-N,4-N-bis[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]pyrrolidine-3,4-dicarboxamide (CID 118017105) is (3S,4R)-1-(6-oxoheptanoyl)-3-N,4-N-bis[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]pyrrolidine-3,4-dicarboxamide.

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

The canonical SMILES for (3S,4R)-1-(6-oxoheptanoyl)-3-N,4-N-bis[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]pyrrolidine-3,4-dicarboxamide is CC(=O)CCCCC(=O)N1C[C@H](C(=O)NCCO[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](C(=O)NCCO[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)C1.

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

The InChIKey is NTQDIASFKSYVTA-AQSMSIEWSA-N. The full InChI is InChI=1S/C29H49N3O14/c1-14(33)6-4-5-7-19(34)32-12-17(26(41)30-8-10-43-28-24(39)22(37)20(35)15(2)45-28)18(13-32)27(42)31-9-11-44-29-25(40)23(38)21(36)16(3)46-29/h15-18,20-25,28-29,35-40H,4-13H2,1-3H3,(H,30,41)(H,31,42)/t15-,16-,17-,18+,20+,21+,22+,23+,24-,25-,28+,29+/m0/s1.

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

(3S,4R)-1-(6-oxoheptanoyl)-3-N,4-N-bis[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]pyrrolidine-3,4-dicarboxamide has a molecular weight of 663.72 g/mol, XLogP of -3.87, 15 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R)-1-(6-oxoheptanoyl)-3-N,4-N-bis[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]pyrrolidine-3,4-dicarboxamide is sourced from PubChem (CID 118017105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).