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

C29H49N3O14 — CID 122522423

IUPAC(2S,5S)-1-(6-oxoheptanoyl)-2-N,5-N-bis[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]pyrrolidine-2,5-dicarboxamide
SMILESCC(=O)CCCCC(=O)N1[C@H](C(=O)NCCO[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)CC[C@H]1C(=O)NCCO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C29H49N3O14/c1-14(33)6-4-5-7-19(34)32-17(26(41)30-10-12-43-28-24(39)22(37)20(35)15(2)45-28)8-9-18(32)27(42)31-11-13-44-29-25(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
InChIKeyKCQAYCOARJKEAL-NHVPIMHQSA-N
MW663.72 g/mol
LogP-3.58
Rot. Bonds15

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

(2S,5S)-1-(6-oxoheptanoyl)-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 122522423) has the molecular formula C29H49N3O14 and a molecular weight of 663.72 g/mol. Its IUPAC name is (2S,5S)-1-(6-oxoheptanoyl)-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(2S,5S)-1-(6-oxoheptanoyl)-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 CID122522423
Molecular FormulaC29H49N3O14
Molecular Weight663.72 g/mol
Exact Mass663.32
IUPAC Name(2S,5S)-1-(6-oxoheptanoyl)-2-N,5-N-bis[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]pyrrolidine-2,5-dicarboxamide
SMILESCC(=O)CCCCC(=O)N1[C@H](C(=O)NCCO[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)CC[C@H]1C(=O)NCCO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C29H49N3O14/c1-14(33)6-4-5-7-19(34)32-17(26(41)30-10-12-43-28-24(39)22(37)20(35)15(2)45-28)8-9-18(32)27(42)31-11-13-44-29-25(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
InChIKeyKCQAYCOARJKEAL-NHVPIMHQSA-N
XLogP-3.58
TPSA253.88 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500663.72
LogP ≤ 5-3.58
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (2S,5S)-1-(6-oxoheptanoyl)-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 (2S,5S)-1-(6-oxoheptanoyl)-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 122522423) is (2S,5S)-1-(6-oxoheptanoyl)-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 (2S,5S)-1-(6-oxoheptanoyl)-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 (2S,5S)-1-(6-oxoheptanoyl)-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 CC(=O)CCCCC(=O)N1[C@H](C(=O)NCCO[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)CC[C@H]1C(=O)NCCO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,5S)-1-(6-oxoheptanoyl)-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 KCQAYCOARJKEAL-NHVPIMHQSA-N. The full InChI is InChI=1S/C29H49N3O14/c1-14(33)6-4-5-7-19(34)32-17(26(41)30-10-12-43-28-24(39)22(37)20(35)15(2)45-28)8-9-18(32)27(42)31-11-13-44-29-25(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 (2S,5S)-1-(6-oxoheptanoyl)-2-N,5-N-bis[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]pyrrolidine-2,5-dicarboxamide?
(2S,5S)-1-(6-oxoheptanoyl)-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 663.72 g/mol, XLogP of -3.58, 15 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-1-(6-oxoheptanoyl)-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 122522423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).