(2R)-6-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]-4-oxo-2-[3-oxo-3-[[(3S,6R)-2,6,8-trimethyl-4,7-dioxononan-3-yl]amino]propyl]hexanoic acid

C30H45N3O10 — CID 162234864

IUPAC(2R)-6-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]-4-oxo-2-[3-oxo-3-[[(3S,6R)-2,6,8-trimethyl-4,7-dioxononan-3-yl]amino]propyl]hexanoic acid
SMILESCC(C)C(=O)[C@H](C)CC(=O)[C@@H](NC(=O)CCC(CC(=O)CCOCCNC(=O)CCN1C(=O)C=CC1=O)C(=O)O)C(C)C
InChIInChI=1S/C30H45N3O10/c1-18(2)28(23(35)16-20(5)29(40)19(3)4)32-25(37)7-6-21(30(41)42)17-22(34)11-14-43-15-12-31-24(36)10-13-33-26(38)8-9-27(33)39/h8-9,18-21,28H,6-7,10-17H2,1-5H3,(H,31,36)(H,32,37)(H,41,42)/t20-,21?,28+/m1/s1
InChIKeyGWQBAAPUMZQZJP-BIBGCZDTSA-N
MW607.70 g/mol
LogP1.23
Rot. Bonds22

About (2R)-6-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]-4-oxo-2-[3-oxo-3-[[(3S,6R)-2,6,8-trimethyl-4,7-dioxononan-3-yl]amino]propyl]hexanoic acid

(2R)-6-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]-4-oxo-2-[3-oxo-3-[[(3S,6R)-2,6,8-trimethyl-4,7-dioxononan-3-yl]amino]propyl]hexanoic acid (PubChem CID 162234864) has the molecular formula C30H45N3O10 and a molecular weight of 607.70 g/mol. Its IUPAC name is (2R)-6-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]-4-oxo-2-[3-oxo-3-[[(3S,6R)-2,6,8-trimethyl-4,7-dioxononan-3-yl]amino]propyl]hexanoic acid.

Molecular Properties

Compound Name(2R)-6-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]-4-oxo-2-[3-oxo-3-[[(3S,6R)-2,6,8-trimethyl-4,7-dioxononan-3-yl]amino]propyl]hexanoic acid
PubChem CID162234864
Molecular FormulaC30H45N3O10
Molecular Weight607.70 g/mol
Exact Mass607.31
IUPAC Name(2R)-6-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]-4-oxo-2-[3-oxo-3-[[(3S,6R)-2,6,8-trimethyl-4,7-dioxononan-3-yl]amino]propyl]hexanoic acid
SMILESCC(C)C(=O)[C@H](C)CC(=O)[C@@H](NC(=O)CCC(CC(=O)CCOCCNC(=O)CCN1C(=O)C=CC1=O)C(=O)O)C(C)C
InChIInChI=1S/C30H45N3O10/c1-18(2)28(23(35)16-20(5)29(40)19(3)4)32-25(37)7-6-21(30(41)42)17-22(34)11-14-43-15-12-31-24(36)10-13-33-26(38)8-9-27(33)39/h8-9,18-21,28H,6-7,10-17H2,1-5H3,(H,31,36)(H,32,37)(H,41,42)/t20-,21?,28+/m1/s1
InChIKeyGWQBAAPUMZQZJP-BIBGCZDTSA-N
XLogP1.23
TPSA193.32 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.70
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2R)-6-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]-4-oxo-2-[3-oxo-3-[[(3S,6R)-2,6,8-trimethyl-4,7-dioxononan-3-yl]amino]propyl]hexanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-6-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]-4-oxo-2-[3-oxo-3-[[(3S,6R)-2,6,8-trimethyl-4,7-dioxononan-3-yl]amino]propyl]hexanoic acid?
The IUPAC name of (2R)-6-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]-4-oxo-2-[3-oxo-3-[[(3S,6R)-2,6,8-trimethyl-4,7-dioxononan-3-yl]amino]propyl]hexanoic acid (CID 162234864) is (2R)-6-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]-4-oxo-2-[3-oxo-3-[[(3S,6R)-2,6,8-trimethyl-4,7-dioxononan-3-yl]amino]propyl]hexanoic acid.
What is the SMILES notation for (2R)-6-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]-4-oxo-2-[3-oxo-3-[[(3S,6R)-2,6,8-trimethyl-4,7-dioxononan-3-yl]amino]propyl]hexanoic acid?
The canonical SMILES for (2R)-6-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]-4-oxo-2-[3-oxo-3-[[(3S,6R)-2,6,8-trimethyl-4,7-dioxononan-3-yl]amino]propyl]hexanoic acid is CC(C)C(=O)[C@H](C)CC(=O)[C@@H](NC(=O)CCC(CC(=O)CCOCCNC(=O)CCN1C(=O)C=CC1=O)C(=O)O)C(C)C.
What is the InChIKey of (2R)-6-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]-4-oxo-2-[3-oxo-3-[[(3S,6R)-2,6,8-trimethyl-4,7-dioxononan-3-yl]amino]propyl]hexanoic acid?
The InChIKey is GWQBAAPUMZQZJP-BIBGCZDTSA-N. The full InChI is InChI=1S/C30H45N3O10/c1-18(2)28(23(35)16-20(5)29(40)19(3)4)32-25(37)7-6-21(30(41)42)17-22(34)11-14-43-15-12-31-24(36)10-13-33-26(38)8-9-27(33)39/h8-9,18-21,28H,6-7,10-17H2,1-5H3,(H,31,36)(H,32,37)(H,41,42)/t20-,21?,28+/m1/s1.
What are the key properties of (2R)-6-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]-4-oxo-2-[3-oxo-3-[[(3S,6R)-2,6,8-trimethyl-4,7-dioxononan-3-yl]amino]propyl]hexanoic acid?
(2R)-6-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]-4-oxo-2-[3-oxo-3-[[(3S,6R)-2,6,8-trimethyl-4,7-dioxononan-3-yl]amino]propyl]hexanoic acid has a molecular weight of 607.70 g/mol, XLogP of 1.23, 22 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-6-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]-4-oxo-2-[3-oxo-3-[[(3S,6R)-2,6,8-trimethyl-4,7-dioxononan-3-yl]amino]propyl]hexanoic acid is sourced from PubChem (CID 162234864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).