(2S)-2,6-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]hexanoic acid

C22H28N4O8 — CID 149461686

IUPAC(2S)-2,6-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]hexanoic acid
SMILESO=C(CCCN1C(=O)C=CC1=O)NCCCC[C@H](NC(=O)CCCN1C(=O)C=CC1=O)C(=O)O
InChIInChI=1S/C22H28N4O8/c27-16(6-3-13-25-18(29)8-9-19(25)30)23-12-2-1-5-15(22(33)34)24-17(28)7-4-14-26-20(31)10-11-21(26)32/h8-11,15H,1-7,12-14H2,(H,23,27)(H,24,28)(H,33,34)/t15-/m0/s1
InChIKeyYZQDXCDROPSBHL-HNNXBMFYSA-N
MW476.49 g/mol
LogP-0.75
Rot. Bonds15

About (2S)-2,6-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]hexanoic acid

(2S)-2,6-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]hexanoic acid (PubChem CID 149461686) has the molecular formula C22H28N4O8 and a molecular weight of 476.49 g/mol. Its IUPAC name is (2S)-2,6-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2,6-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]hexanoic acid
PubChem CID149461686
Molecular FormulaC22H28N4O8
Molecular Weight476.49 g/mol
Exact Mass476.19
IUPAC Name(2S)-2,6-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]hexanoic acid
SMILESO=C(CCCN1C(=O)C=CC1=O)NCCCC[C@H](NC(=O)CCCN1C(=O)C=CC1=O)C(=O)O
InChIInChI=1S/C22H28N4O8/c27-16(6-3-13-25-18(29)8-9-19(25)30)23-12-2-1-5-15(22(33)34)24-17(28)7-4-14-26-20(31)10-11-21(26)32/h8-11,15H,1-7,12-14H2,(H,23,27)(H,24,28)(H,33,34)/t15-/m0/s1
InChIKeyYZQDXCDROPSBHL-HNNXBMFYSA-N
XLogP-0.75
TPSA170.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.49
LogP ≤ 5-0.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S)-2,6-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]hexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-6-(2,5-dioxopyrrol-1-yl)-2-[4-[(3-iodobenzoyl)amino]butanoylamino]hexanoic acid
CID 72713622
(2S)-6-amino-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoic acid
CID 69465675
5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]pentanoic acid;propane
CID 156647066
(2S)-2-[[2-[[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]acetyl]amino]acetyl]amino]-3-hydroxypropanoic acid
CID 68984781
(2S)-6-(2,5-dioxopyrrol-1-yl)-2-[[2-(methylamino)acetyl]amino]hexanoic acid;hydrochloride
CID 72713182
6-[6-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]hexanoylamino]-N-ethylhexanamide
CID 18724284
6-(2,5-dioxopyrrol-1-yl)-2-[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]hexanoic acid
CID 155286869
(2R)-6-[5-[(3aR,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoic acid
CID 124514803
4-(2,5-dioxopyrrol-1-yl)-N-(3-methylbutyl)butanamide
CID 121327484
4-(2,5-dioxopyrrol-1-yl)-N-hexylbutanamide
CID 90175962
3-(2,5-dioxopyrrol-1-yl)-N-[5-(ethylamino)-6-oxoheptyl]propanamide
CID 21299485
2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-oxo-5-(2,3,4,5,6-pentahydroxyhexylamino)pentanoic acid
CID 166731705

Frequently Asked Questions

What is the IUPAC name of (2S)-2,6-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]hexanoic acid?
The IUPAC name of (2S)-2,6-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]hexanoic acid (CID 149461686) is (2S)-2,6-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]hexanoic acid.
What is the SMILES notation for (2S)-2,6-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]hexanoic acid?
The canonical SMILES for (2S)-2,6-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]hexanoic acid is O=C(CCCN1C(=O)C=CC1=O)NCCCC[C@H](NC(=O)CCCN1C(=O)C=CC1=O)C(=O)O.
What is the InChIKey of (2S)-2,6-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]hexanoic acid?
The InChIKey is YZQDXCDROPSBHL-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H28N4O8/c27-16(6-3-13-25-18(29)8-9-19(25)30)23-12-2-1-5-15(22(33)34)24-17(28)7-4-14-26-20(31)10-11-21(26)32/h8-11,15H,1-7,12-14H2,(H,23,27)(H,24,28)(H,33,34)/t15-/m0/s1.
What are the key properties of (2S)-2,6-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]hexanoic acid?
(2S)-2,6-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]hexanoic acid has a molecular weight of 476.49 g/mol, XLogP of -0.75, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,6-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]hexanoic acid is sourced from PubChem (CID 149461686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).