4-(2,5-dioxopyrrol-1-yl)-N-[3-[[(2S,3S,4R,5S)-2,3,5,6-tetrahydroxy-4-methylhexyl]amino]propyl]butanamide

C18H31N3O7 — CID 70953313

IUPAC4-(2,5-dioxopyrrol-1-yl)-N-[3-[[(2S,3S,4R,5S)-2,3,5,6-tetrahydroxy-4-methylhexyl]amino]propyl]butanamide
SMILESC[C@@H]([C@H](O)[C@@H](O)CNCCCNC(=O)CCCN1C(=O)C=CC1=O)[C@H](O)CO
InChIInChI=1S/C18H31N3O7/c1-12(14(24)11-22)18(28)13(23)10-19-7-3-8-20-15(25)4-2-9-21-16(26)5-6-17(21)27/h5-6,12-14,18-19,22-24,28H,2-4,7-11H2,1H3,(H,20,25)/t12-,13+,14-,18+/m1/s1
InChIKeyAAWSBWXEJFPCKM-NPSOMJIGSA-N
MW401.46 g/mol
LogP-2.50
Rot. Bonds14

About 4-(2,5-dioxopyrrol-1-yl)-N-[3-[[(2S,3S,4R,5S)-2,3,5,6-tetrahydroxy-4-methylhexyl]amino]propyl]butanamide

4-(2,5-dioxopyrrol-1-yl)-N-[3-[[(2S,3S,4R,5S)-2,3,5,6-tetrahydroxy-4-methylhexyl]amino]propyl]butanamide (PubChem CID 70953313) has the molecular formula C18H31N3O7 and a molecular weight of 401.46 g/mol. Its IUPAC name is 4-(2,5-dioxopyrrol-1-yl)-N-[3-[[(2S,3S,4R,5S)-2,3,5,6-tetrahydroxy-4-methylhexyl]amino]propyl]butanamide.

Molecular Properties

Compound Name4-(2,5-dioxopyrrol-1-yl)-N-[3-[[(2S,3S,4R,5S)-2,3,5,6-tetrahydroxy-4-methylhexyl]amino]propyl]butanamide
PubChem CID70953313
Molecular FormulaC18H31N3O7
Molecular Weight401.46 g/mol
Exact Mass401.22
IUPAC Name4-(2,5-dioxopyrrol-1-yl)-N-[3-[[(2S,3S,4R,5S)-2,3,5,6-tetrahydroxy-4-methylhexyl]amino]propyl]butanamide
SMILESC[C@@H]([C@H](O)[C@@H](O)CNCCCNC(=O)CCCN1C(=O)C=CC1=O)[C@H](O)CO
InChIInChI=1S/C18H31N3O7/c1-12(14(24)11-22)18(28)13(23)10-19-7-3-8-20-15(25)4-2-9-21-16(26)5-6-17(21)27/h5-6,12-14,18-19,22-24,28H,2-4,7-11H2,1H3,(H,20,25)/t12-,13+,14-,18+/m1/s1
InChIKeyAAWSBWXEJFPCKM-NPSOMJIGSA-N
XLogP-2.50
TPSA159.43 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.46
LogP ≤ 5-2.50
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dioxopyrrol-1-yl)-N-[3-[[(2S,3S,4R,5S)-2,3,5,6-tetrahydroxy-4-methylhexyl]amino]propyl]butanamide?
The IUPAC name of 4-(2,5-dioxopyrrol-1-yl)-N-[3-[[(2S,3S,4R,5S)-2,3,5,6-tetrahydroxy-4-methylhexyl]amino]propyl]butanamide (CID 70953313) is 4-(2,5-dioxopyrrol-1-yl)-N-[3-[[(2S,3S,4R,5S)-2,3,5,6-tetrahydroxy-4-methylhexyl]amino]propyl]butanamide.
What is the SMILES notation for 4-(2,5-dioxopyrrol-1-yl)-N-[3-[[(2S,3S,4R,5S)-2,3,5,6-tetrahydroxy-4-methylhexyl]amino]propyl]butanamide?
The canonical SMILES for 4-(2,5-dioxopyrrol-1-yl)-N-[3-[[(2S,3S,4R,5S)-2,3,5,6-tetrahydroxy-4-methylhexyl]amino]propyl]butanamide is C[C@@H]([C@H](O)[C@@H](O)CNCCCNC(=O)CCCN1C(=O)C=CC1=O)[C@H](O)CO.
What is the InChIKey of 4-(2,5-dioxopyrrol-1-yl)-N-[3-[[(2S,3S,4R,5S)-2,3,5,6-tetrahydroxy-4-methylhexyl]amino]propyl]butanamide?
The InChIKey is AAWSBWXEJFPCKM-NPSOMJIGSA-N. The full InChI is InChI=1S/C18H31N3O7/c1-12(14(24)11-22)18(28)13(23)10-19-7-3-8-20-15(25)4-2-9-21-16(26)5-6-17(21)27/h5-6,12-14,18-19,22-24,28H,2-4,7-11H2,1H3,(H,20,25)/t12-,13+,14-,18+/m1/s1.
What are the key properties of 4-(2,5-dioxopyrrol-1-yl)-N-[3-[[(2S,3S,4R,5S)-2,3,5,6-tetrahydroxy-4-methylhexyl]amino]propyl]butanamide?
4-(2,5-dioxopyrrol-1-yl)-N-[3-[[(2S,3S,4R,5S)-2,3,5,6-tetrahydroxy-4-methylhexyl]amino]propyl]butanamide has a molecular weight of 401.46 g/mol, XLogP of -2.50, 14 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dioxopyrrol-1-yl)-N-[3-[[(2S,3S,4R,5S)-2,3,5,6-tetrahydroxy-4-methylhexyl]amino]propyl]butanamide is sourced from PubChem (CID 70953313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).