(2S)-N-[(2S)-1-[4-(aminomethyl)anilino]-1-oxopropan-2-yl]-3-methyl-2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]butanamide

About (2S)-N-[(2S)-1-[4-(aminomethyl)anilino]-1-oxopropan-2-yl]-3-methyl-2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]butanamide

(2S)-N-[(2S)-1-[4-(aminomethyl)anilino]-1-oxopropan-2-yl]-3-methyl-2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]butanamide (PubChem CID 162518866) has the molecular formula C23H33N5O5 and a molecular weight of 459.55 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[4-(aminomethyl)anilino]-1-oxopropan-2-yl]-3-methyl-2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]butanamide.

Molecular Properties

Compound Name	(2S)-N-[(2S)-1-[4-(aminomethyl)anilino]-1-oxopropan-2-yl]-3-methyl-2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]butanamide
PubChem CID	162518866
Molecular Formula	C23H33N5O5
Molecular Weight	459.55 g/mol
Exact Mass	459.25
IUPAC Name	(2S)-N-[(2S)-1-[4-(aminomethyl)anilino]-1-oxopropan-2-yl]-3-methyl-2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]butanamide
SMILES	CC1CC(=O)N(CCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)Nc2ccc(CN)cc2)C(C)C)C1=O
InChI	InChI=1S/C23H33N5O5/c1-13(2)20(27-18(29)9-10-28-19(30)11-14(3)23(28)33)22(32)25-15(4)21(31)26-17-7-5-16(12-24)6-8-17/h5-8,13-15,20H,9-12,24H2,1-4H3,(H,25,32)(H,26,31)(H,27,29)/t14?,15-,20-/m0/s1
InChIKey	HTQPHZQRRQIZOF-NEYBVYDXSA-N
XLogP	0.51
TPSA	150.70 Å²
H-Bond Donors	4
H-Bond Acceptors	6
Rotatable Bonds	10
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.55
LogP ≤ 5	0.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[4-(aminomethyl)anilino]-1-oxopropan-2-yl]-3-methyl-2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]butanamide?

The IUPAC name of (2S)-N-[(2S)-1-[4-(aminomethyl)anilino]-1-oxopropan-2-yl]-3-methyl-2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]butanamide (CID 162518866) is (2S)-N-[(2S)-1-[4-(aminomethyl)anilino]-1-oxopropan-2-yl]-3-methyl-2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]butanamide.

What is the SMILES notation for (2S)-N-[(2S)-1-[4-(aminomethyl)anilino]-1-oxopropan-2-yl]-3-methyl-2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]butanamide?

The canonical SMILES for (2S)-N-[(2S)-1-[4-(aminomethyl)anilino]-1-oxopropan-2-yl]-3-methyl-2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]butanamide is CC1CC(=O)N(CCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)Nc2ccc(CN)cc2)C(C)C)C1=O.

What is the InChIKey of (2S)-N-[(2S)-1-[4-(aminomethyl)anilino]-1-oxopropan-2-yl]-3-methyl-2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]butanamide?

The InChIKey is HTQPHZQRRQIZOF-NEYBVYDXSA-N. The full InChI is InChI=1S/C23H33N5O5/c1-13(2)20(27-18(29)9-10-28-19(30)11-14(3)23(28)33)22(32)25-15(4)21(31)26-17-7-5-16(12-24)6-8-17/h5-8,13-15,20H,9-12,24H2,1-4H3,(H,25,32)(H,26,31)(H,27,29)/t14?,15-,20-/m0/s1.

What are the key properties of (2S)-N-[(2S)-1-[4-(aminomethyl)anilino]-1-oxopropan-2-yl]-3-methyl-2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]butanamide?

(2S)-N-[(2S)-1-[4-(aminomethyl)anilino]-1-oxopropan-2-yl]-3-methyl-2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]butanamide has a molecular weight of 459.55 g/mol, XLogP of 0.51, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-[4-(aminomethyl)anilino]-1-oxopropan-2-yl]-3-methyl-2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]butanamide is sourced from PubChem (CID 162518866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).