(3S)-N-[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]-3-(pentylsulfonylamino)-3-phenylpropanamide

About (3S)-N-[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]-3-(pentylsulfonylamino)-3-phenylpropanamide

(3S)-N-[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]-3-(pentylsulfonylamino)-3-phenylpropanamide (PubChem CID 136628370) has the molecular formula C24H35N3O6S and a molecular weight of 493.63 g/mol. Its IUPAC name is (3S)-N-[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]-3-(pentylsulfonylamino)-3-phenylpropanamide.

Molecular Properties

Compound Name	(3S)-N-[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]-3-(pentylsulfonylamino)-3-phenylpropanamide
PubChem CID	136628370
Molecular Formula	C24H35N3O6S
Molecular Weight	493.63 g/mol
Exact Mass	493.22
IUPAC Name	(3S)-N-[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]-3-(pentylsulfonylamino)-3-phenylpropanamide
SMILES	CCCCCS(=O)(=O)N[C@@H](CC(=O)N[C@H](C(=O)c1c(O)[nH]c(O)c1C)C(C)C)c1ccccc1
InChI	InChI=1S/C24H35N3O6S/c1-5-6-10-13-34(32,33)27-18(17-11-8-7-9-12-17)14-19(28)25-21(15(2)3)22(29)20-16(4)23(30)26-24(20)31/h7-9,11-12,15,18,21,26-27,30-31H,5-6,10,13-14H2,1-4H3,(H,25,28)/t18-,21-/m0/s1
InChIKey	QUSATXXHTNGSAT-RXVVDRJESA-N
XLogP	3.30
TPSA	148.59 Å²
H-Bond Donors	5
H-Bond Acceptors	6
Rotatable Bonds	13
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.63
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]-3-(pentylsulfonylamino)-3-phenylpropanamide?

The IUPAC name of (3S)-N-[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]-3-(pentylsulfonylamino)-3-phenylpropanamide (CID 136628370) is (3S)-N-[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]-3-(pentylsulfonylamino)-3-phenylpropanamide.

What is the SMILES notation for (3S)-N-[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]-3-(pentylsulfonylamino)-3-phenylpropanamide?

The canonical SMILES for (3S)-N-[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]-3-(pentylsulfonylamino)-3-phenylpropanamide is CCCCCS(=O)(=O)N[C@@H](CC(=O)N[C@H](C(=O)c1c(O)[nH]c(O)c1C)C(C)C)c1ccccc1.

What is the InChIKey of (3S)-N-[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]-3-(pentylsulfonylamino)-3-phenylpropanamide?

The InChIKey is QUSATXXHTNGSAT-RXVVDRJESA-N. The full InChI is InChI=1S/C24H35N3O6S/c1-5-6-10-13-34(32,33)27-18(17-11-8-7-9-12-17)14-19(28)25-21(15(2)3)22(29)20-16(4)23(30)26-24(20)31/h7-9,11-12,15,18,21,26-27,30-31H,5-6,10,13-14H2,1-4H3,(H,25,28)/t18-,21-/m0/s1.

What are the key properties of (3S)-N-[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]-3-(pentylsulfonylamino)-3-phenylpropanamide?

(3S)-N-[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]-3-(pentylsulfonylamino)-3-phenylpropanamide has a molecular weight of 493.63 g/mol, XLogP of 3.30, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]-3-(pentylsulfonylamino)-3-phenylpropanamide is sourced from PubChem (CID 136628370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).