(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methyl-N-[(2S)-1-[4-(2-methylpropyl)-3-[2-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]ethyl]anilino]-1-oxopropan-2-yl]butanamide

C31H44N4O9 — CID 171745165

IUPAC(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methyl-N-[(2S)-1-[4-(2-methylpropyl)-3-[2-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]ethyl]anilino]-1-oxopropan-2-yl]butanamide
SMILESCC(C)Cc1ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CN2C(=O)C=CC2=O)C(C)C)cc1CC[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C31H44N4O9/c1-16(2)12-19-6-8-21(13-20(19)7-9-23-29(41)28(40)22(36)15-44-23)33-30(42)18(5)32-31(43)27(17(3)4)34-24(37)14-35-25(38)10-11-26(35)39/h6,8,10-11,13,16-18,22-23,27-29,36,40-41H,7,9,12,14-15H2,1-5H3,(H,32,43)(H,33,42)(H,34,37)/t18-,22+,23-,27-,28-,29-/m0/s1
InChIKeyWRVUYFOQASYNJP-YRNDDOSMSA-N
MW616.71 g/mol
LogP-0.19
Rot. Bonds13

About (2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methyl-N-[(2S)-1-[4-(2-methylpropyl)-3-[2-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]ethyl]anilino]-1-oxopropan-2-yl]butanamide

(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methyl-N-[(2S)-1-[4-(2-methylpropyl)-3-[2-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]ethyl]anilino]-1-oxopropan-2-yl]butanamide (PubChem CID 171745165) has the molecular formula C31H44N4O9 and a molecular weight of 616.71 g/mol. Its IUPAC name is (2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methyl-N-[(2S)-1-[4-(2-methylpropyl)-3-[2-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]ethyl]anilino]-1-oxopropan-2-yl]butanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methyl-N-[(2S)-1-[4-(2-methylpropyl)-3-[2-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]ethyl]anilino]-1-oxopropan-2-yl]butanamide
PubChem CID171745165
Molecular FormulaC31H44N4O9
Molecular Weight616.71 g/mol
Exact Mass616.31
IUPAC Name(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methyl-N-[(2S)-1-[4-(2-methylpropyl)-3-[2-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]ethyl]anilino]-1-oxopropan-2-yl]butanamide
SMILESCC(C)Cc1ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CN2C(=O)C=CC2=O)C(C)C)cc1CC[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C31H44N4O9/c1-16(2)12-19-6-8-21(13-20(19)7-9-23-29(41)28(40)22(36)15-44-23)33-30(42)18(5)32-31(43)27(17(3)4)34-24(37)14-35-25(38)10-11-26(35)39/h6,8,10-11,13,16-18,22-23,27-29,36,40-41H,7,9,12,14-15H2,1-5H3,(H,32,43)(H,33,42)(H,34,37)/t18-,22+,23-,27-,28-,29-/m0/s1
InChIKeyWRVUYFOQASYNJP-YRNDDOSMSA-N
XLogP-0.19
TPSA194.60 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.71
LogP ≤ 5-0.19
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methyl-N-[(2S)-1-[4-(2-methylpropyl)-3-[2-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]ethyl]anilino]-1-oxopropan-2-yl]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methyl-N-[(2S)-1-[4-(2-methylpropyl)-3-[2-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]ethyl]anilino]-1-oxopropan-2-yl]butanamide?
The IUPAC name of (2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methyl-N-[(2S)-1-[4-(2-methylpropyl)-3-[2-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]ethyl]anilino]-1-oxopropan-2-yl]butanamide (CID 171745165) is (2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methyl-N-[(2S)-1-[4-(2-methylpropyl)-3-[2-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]ethyl]anilino]-1-oxopropan-2-yl]butanamide.
What is the SMILES notation for (2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methyl-N-[(2S)-1-[4-(2-methylpropyl)-3-[2-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]ethyl]anilino]-1-oxopropan-2-yl]butanamide?
The canonical SMILES for (2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methyl-N-[(2S)-1-[4-(2-methylpropyl)-3-[2-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]ethyl]anilino]-1-oxopropan-2-yl]butanamide is CC(C)Cc1ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CN2C(=O)C=CC2=O)C(C)C)cc1CC[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methyl-N-[(2S)-1-[4-(2-methylpropyl)-3-[2-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]ethyl]anilino]-1-oxopropan-2-yl]butanamide?
The InChIKey is WRVUYFOQASYNJP-YRNDDOSMSA-N. The full InChI is InChI=1S/C31H44N4O9/c1-16(2)12-19-6-8-21(13-20(19)7-9-23-29(41)28(40)22(36)15-44-23)33-30(42)18(5)32-31(43)27(17(3)4)34-24(37)14-35-25(38)10-11-26(35)39/h6,8,10-11,13,16-18,22-23,27-29,36,40-41H,7,9,12,14-15H2,1-5H3,(H,32,43)(H,33,42)(H,34,37)/t18-,22+,23-,27-,28-,29-/m0/s1.
What are the key properties of (2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methyl-N-[(2S)-1-[4-(2-methylpropyl)-3-[2-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]ethyl]anilino]-1-oxopropan-2-yl]butanamide?
(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methyl-N-[(2S)-1-[4-(2-methylpropyl)-3-[2-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]ethyl]anilino]-1-oxopropan-2-yl]butanamide has a molecular weight of 616.71 g/mol, XLogP of -0.19, 13 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methyl-N-[(2S)-1-[4-(2-methylpropyl)-3-[2-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]ethyl]anilino]-1-oxopropan-2-yl]butanamide is sourced from PubChem (CID 171745165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).