N-[(2S)-1-[[(4S)-1,1-dihydroxy-6-methyl-5-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide

C23H37N3O7 — CID 138535300

IUPACN-[(2S)-1-[[(4S)-1,1-dihydroxy-6-methyl-5-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
SMILESCC(C)C(=O)[C@H](CCC(O)O)NC(=O)[C@@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(C)C
InChIInChI=1S/C23H37N3O7/c1-14(2)21(23(33)24-16(9-12-20(30)31)22(32)15(3)4)25-17(27)8-6-5-7-13-26-18(28)10-11-19(26)29/h10-11,14-16,20-21,30-31H,5-9,12-13H2,1-4H3,(H,24,33)(H,25,27)/t16-,21-/m0/s1
InChIKeyMVYYKMDQCASXFT-KKSFZXQISA-N
MW467.56 g/mol
LogP0.41
Rot. Bonds15

About N-[(2S)-1-[[(4S)-1,1-dihydroxy-6-methyl-5-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide

N-[(2S)-1-[[(4S)-1,1-dihydroxy-6-methyl-5-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide (PubChem CID 138535300) has the molecular formula C23H37N3O7 and a molecular weight of 467.56 g/mol. Its IUPAC name is N-[(2S)-1-[[(4S)-1,1-dihydroxy-6-methyl-5-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(4S)-1,1-dihydroxy-6-methyl-5-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
PubChem CID138535300
Molecular FormulaC23H37N3O7
Molecular Weight467.56 g/mol
Exact Mass467.26
IUPAC NameN-[(2S)-1-[[(4S)-1,1-dihydroxy-6-methyl-5-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
SMILESCC(C)C(=O)[C@H](CCC(O)O)NC(=O)[C@@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(C)C
InChIInChI=1S/C23H37N3O7/c1-14(2)21(23(33)24-16(9-12-20(30)31)22(32)15(3)4)25-17(27)8-6-5-7-13-26-18(28)10-11-19(26)29/h10-11,14-16,20-21,30-31H,5-9,12-13H2,1-4H3,(H,24,33)(H,25,27)/t16-,21-/m0/s1
InChIKeyMVYYKMDQCASXFT-KKSFZXQISA-N
XLogP0.41
TPSA153.11 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.56
LogP ≤ 50.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(4S)-1,1-dihydroxy-6-methyl-5-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide?
The IUPAC name of N-[(2S)-1-[[(4S)-1,1-dihydroxy-6-methyl-5-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide (CID 138535300) is N-[(2S)-1-[[(4S)-1,1-dihydroxy-6-methyl-5-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide.
What is the SMILES notation for N-[(2S)-1-[[(4S)-1,1-dihydroxy-6-methyl-5-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide?
The canonical SMILES for N-[(2S)-1-[[(4S)-1,1-dihydroxy-6-methyl-5-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide is CC(C)C(=O)[C@H](CCC(O)O)NC(=O)[C@@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(C)C.
What is the InChIKey of N-[(2S)-1-[[(4S)-1,1-dihydroxy-6-methyl-5-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide?
The InChIKey is MVYYKMDQCASXFT-KKSFZXQISA-N. The full InChI is InChI=1S/C23H37N3O7/c1-14(2)21(23(33)24-16(9-12-20(30)31)22(32)15(3)4)25-17(27)8-6-5-7-13-26-18(28)10-11-19(26)29/h10-11,14-16,20-21,30-31H,5-9,12-13H2,1-4H3,(H,24,33)(H,25,27)/t16-,21-/m0/s1.
What are the key properties of N-[(2S)-1-[[(4S)-1,1-dihydroxy-6-methyl-5-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide?
N-[(2S)-1-[[(4S)-1,1-dihydroxy-6-methyl-5-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide has a molecular weight of 467.56 g/mol, XLogP of 0.41, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(4S)-1,1-dihydroxy-6-methyl-5-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide is sourced from PubChem (CID 138535300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).