(3S)-3-[[(2S)-1-[(2S)-2-[1-[4-[acetyl(methyl)amino]phenyl]ethenylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid

About (3S)-3-[[(2S)-1-[(2S)-2-[1-[4-[acetyl(methyl)amino]phenyl]ethenylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid

(3S)-3-[[(2S)-1-[(2S)-2-[1-[4-[acetyl(methyl)amino]phenyl]ethenylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid (PubChem CID 89001747) has the molecular formula C23H30N4O6 and a molecular weight of 458.52 g/mol. Its IUPAC name is (3S)-3-[[(2S)-1-[(2S)-2-[1-[4-[acetyl(methyl)amino]phenyl]ethenylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name	(3S)-3-[[(2S)-1-[(2S)-2-[1-[4-[acetyl(methyl)amino]phenyl]ethenylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
PubChem CID	89001747
Molecular Formula	C23H30N4O6
Molecular Weight	458.52 g/mol
Exact Mass	458.22
IUPAC Name	(3S)-3-[[(2S)-1-[(2S)-2-[1-[4-[acetyl(methyl)amino]phenyl]ethenylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
SMILES	C=C(N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)CC(=O)O)c1ccc(N(C)C(C)=O)cc1
InChI	InChI=1S/C23H30N4O6/c1-14(17-7-9-19(10-8-17)26(4)16(3)29)24-15(2)23(33)27-11-5-6-20(27)22(32)25-18(13-28)12-21(30)31/h7-10,13,15,18,20,24H,1,5-6,11-12H2,2-4H3,(H,25,32)(H,30,31)/t15-,18-,20-/m0/s1
InChIKey	FFICOILPWLTXBT-QSFXBCCZSA-N
XLogP	0.77
TPSA	136.12 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	10
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.52
LogP ≤ 5	0.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-1-[(2S)-2-[1-[4-[acetyl(methyl)amino]phenyl]ethenylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-[[(2S)-1-[(2S)-2-[1-[4-[acetyl(methyl)amino]phenyl]ethenylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid (CID 89001747) is (3S)-3-[[(2S)-1-[(2S)-2-[1-[4-[acetyl(methyl)amino]phenyl]ethenylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-[[(2S)-1-[(2S)-2-[1-[4-[acetyl(methyl)amino]phenyl]ethenylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-[[(2S)-1-[(2S)-2-[1-[4-[acetyl(methyl)amino]phenyl]ethenylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid is C=C(N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)CC(=O)O)c1ccc(N(C)C(C)=O)cc1.

What is the InChIKey of (3S)-3-[[(2S)-1-[(2S)-2-[1-[4-[acetyl(methyl)amino]phenyl]ethenylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?

The InChIKey is FFICOILPWLTXBT-QSFXBCCZSA-N. The full InChI is InChI=1S/C23H30N4O6/c1-14(17-7-9-19(10-8-17)26(4)16(3)29)24-15(2)23(33)27-11-5-6-20(27)22(32)25-18(13-28)12-21(30)31/h7-10,13,15,18,20,24H,1,5-6,11-12H2,2-4H3,(H,25,32)(H,30,31)/t15-,18-,20-/m0/s1.

What are the key properties of (3S)-3-[[(2S)-1-[(2S)-2-[1-[4-[acetyl(methyl)amino]phenyl]ethenylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?

(3S)-3-[[(2S)-1-[(2S)-2-[1-[4-[acetyl(methyl)amino]phenyl]ethenylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid has a molecular weight of 458.52 g/mol, XLogP of 0.77, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2S)-1-[(2S)-2-[1-[4-[acetyl(methyl)amino]phenyl]ethenylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 89001747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).