(2S)-2-[2,5-dihydroxy-3-[2-[4-(hydroxyamino)phenyl]propyl]pyrrol-1-yl]-4-methyl-N-(2-phenylethyl)pentanamide

C27H35N3O4 — CID 54364843

IUPAC(2S)-2-[2,5-dihydroxy-3-[2-[4-(hydroxyamino)phenyl]propyl]pyrrol-1-yl]-4-methyl-N-(2-phenylethyl)pentanamide
SMILESCC(C)C[C@@H](C(=O)NCCc1ccccc1)n1c(O)cc(CC(C)c2ccc(NO)cc2)c1O
InChIInChI=1S/C27H35N3O4/c1-18(2)15-24(26(32)28-14-13-20-7-5-4-6-8-20)30-25(31)17-22(27(30)33)16-19(3)21-9-11-23(29-34)12-10-21/h4-12,17-19,24,29,31,33-34H,13-16H2,1-3H3,(H,28,32)/t19?,24-/m0/s1
InChIKeyUPBLQWQDLFFFQJ-WIIYFNMSSA-N
MW465.59 g/mol
LogP4.99
Rot. Bonds11

About (2S)-2-[2,5-dihydroxy-3-[2-[4-(hydroxyamino)phenyl]propyl]pyrrol-1-yl]-4-methyl-N-(2-phenylethyl)pentanamide

(2S)-2-[2,5-dihydroxy-3-[2-[4-(hydroxyamino)phenyl]propyl]pyrrol-1-yl]-4-methyl-N-(2-phenylethyl)pentanamide (PubChem CID 54364843) has the molecular formula C27H35N3O4 and a molecular weight of 465.59 g/mol. Its IUPAC name is (2S)-2-[2,5-dihydroxy-3-[2-[4-(hydroxyamino)phenyl]propyl]pyrrol-1-yl]-4-methyl-N-(2-phenylethyl)pentanamide.

Molecular Properties

Compound Name(2S)-2-[2,5-dihydroxy-3-[2-[4-(hydroxyamino)phenyl]propyl]pyrrol-1-yl]-4-methyl-N-(2-phenylethyl)pentanamide
PubChem CID54364843
Molecular FormulaC27H35N3O4
Molecular Weight465.59 g/mol
Exact Mass465.26
IUPAC Name(2S)-2-[2,5-dihydroxy-3-[2-[4-(hydroxyamino)phenyl]propyl]pyrrol-1-yl]-4-methyl-N-(2-phenylethyl)pentanamide
SMILESCC(C)C[C@@H](C(=O)NCCc1ccccc1)n1c(O)cc(CC(C)c2ccc(NO)cc2)c1O
InChIInChI=1S/C27H35N3O4/c1-18(2)15-24(26(32)28-14-13-20-7-5-4-6-8-20)30-25(31)17-22(27(30)33)16-19(3)21-9-11-23(29-34)12-10-21/h4-12,17-19,24,29,31,33-34H,13-16H2,1-3H3,(H,28,32)/t19?,24-/m0/s1
InChIKeyUPBLQWQDLFFFQJ-WIIYFNMSSA-N
XLogP4.99
TPSA106.75 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.59
LogP ≤ 54.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2,5-dihydroxy-3-[2-[4-(hydroxyamino)phenyl]propyl]pyrrol-1-yl]-4-methyl-N-(2-phenylethyl)pentanamide?
The IUPAC name of (2S)-2-[2,5-dihydroxy-3-[2-[4-(hydroxyamino)phenyl]propyl]pyrrol-1-yl]-4-methyl-N-(2-phenylethyl)pentanamide (CID 54364843) is (2S)-2-[2,5-dihydroxy-3-[2-[4-(hydroxyamino)phenyl]propyl]pyrrol-1-yl]-4-methyl-N-(2-phenylethyl)pentanamide.
What is the SMILES notation for (2S)-2-[2,5-dihydroxy-3-[2-[4-(hydroxyamino)phenyl]propyl]pyrrol-1-yl]-4-methyl-N-(2-phenylethyl)pentanamide?
The canonical SMILES for (2S)-2-[2,5-dihydroxy-3-[2-[4-(hydroxyamino)phenyl]propyl]pyrrol-1-yl]-4-methyl-N-(2-phenylethyl)pentanamide is CC(C)C[C@@H](C(=O)NCCc1ccccc1)n1c(O)cc(CC(C)c2ccc(NO)cc2)c1O.
What is the InChIKey of (2S)-2-[2,5-dihydroxy-3-[2-[4-(hydroxyamino)phenyl]propyl]pyrrol-1-yl]-4-methyl-N-(2-phenylethyl)pentanamide?
The InChIKey is UPBLQWQDLFFFQJ-WIIYFNMSSA-N. The full InChI is InChI=1S/C27H35N3O4/c1-18(2)15-24(26(32)28-14-13-20-7-5-4-6-8-20)30-25(31)17-22(27(30)33)16-19(3)21-9-11-23(29-34)12-10-21/h4-12,17-19,24,29,31,33-34H,13-16H2,1-3H3,(H,28,32)/t19?,24-/m0/s1.
What are the key properties of (2S)-2-[2,5-dihydroxy-3-[2-[4-(hydroxyamino)phenyl]propyl]pyrrol-1-yl]-4-methyl-N-(2-phenylethyl)pentanamide?
(2S)-2-[2,5-dihydroxy-3-[2-[4-(hydroxyamino)phenyl]propyl]pyrrol-1-yl]-4-methyl-N-(2-phenylethyl)pentanamide has a molecular weight of 465.59 g/mol, XLogP of 4.99, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2,5-dihydroxy-3-[2-[4-(hydroxyamino)phenyl]propyl]pyrrol-1-yl]-4-methyl-N-(2-phenylethyl)pentanamide is sourced from PubChem (CID 54364843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).