N-[(2S)-1-[[(2S)-1-[[1-(benzylamino)-4-methyl-1,2-dioxopentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-3,5-dimethyl-1H-pyrazole-4-carboxamide

C28H40N6O5 — CID 118723837

About N-[(2S)-1-[[(2S)-1-[[1-(benzylamino)-4-methyl-1,2-dioxopentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-3,5-dimethyl-1H-pyrazole-4-carboxamide

N-[(2S)-1-[[(2S)-1-[[1-(benzylamino)-4-methyl-1,2-dioxopentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-3,5-dimethyl-1H-pyrazole-4-carboxamide (PubChem CID 118723837) has the molecular formula C28H40N6O5 and a molecular weight of 540.67 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-1-[[1-(benzylamino)-4-methyl-1,2-dioxopentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-3,5-dimethyl-1H-pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(2S)-1-[[1-(benzylamino)-4-methyl-1,2-dioxopentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-3,5-dimethyl-1H-pyrazole-4-carboxamide
• PubChem CID: 118723837
• Molecular Formula: C28H40N6O5
• Molecular Weight: 540.67 g/mol
• Exact Mass: 540.31
• IUPAC Name: N-[(2S)-1-[[(2S)-1-[[1-(benzylamino)-4-methyl-1,2-dioxopentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-3,5-dimethyl-1H-pyrazole-4-carboxamide
• SMILES: Cc1n[nH]c(C)c1C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)NC(C(=O)C(=O)NCc1ccccc1)C(C)C)C(C)(C)C
• InChI: InChI=1S/C28H40N6O5/c1-15(2)21(22(35)26(38)29-14-19-12-10-9-11-13-19)31-24(36)18(5)30-27(39)23(28(6,7)8)32-25(37)20-16(3)33-34-17(20)4/h9-13,15,18,21,23H,14H2,1-8H3,(H,29,38)(H,30,39)(H,31,36)(H,32,37)(H,33,34)/t18-,21?,23+/m0/s1
• InChIKey: LAJIXHBOVLAUQV-YNQOFTOOSA-N
• XLogP: 1.70
• TPSA: 162.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.67
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S)-1-[[1-(benzylamino)-4-methyl-1,2-dioxopentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-3,5-dimethyl-1H-pyrazole-4-carboxamide?

The IUPAC name of N-[(2S)-1-[[(2S)-1-[[1-(benzylamino)-4-methyl-1,2-dioxopentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-3,5-dimethyl-1H-pyrazole-4-carboxamide (CID 118723837) is N-[(2S)-1-[[(2S)-1-[[1-(benzylamino)-4-methyl-1,2-dioxopentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-3,5-dimethyl-1H-pyrazole-4-carboxamide.

What is the SMILES notation for N-[(2S)-1-[[(2S)-1-[[1-(benzylamino)-4-methyl-1,2-dioxopentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-3,5-dimethyl-1H-pyrazole-4-carboxamide?

The canonical SMILES for N-[(2S)-1-[[(2S)-1-[[1-(benzylamino)-4-methyl-1,2-dioxopentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-3,5-dimethyl-1H-pyrazole-4-carboxamide is Cc1n[nH]c(C)c1C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)NC(C(=O)C(=O)NCc1ccccc1)C(C)C)C(C)(C)C.

What is the InChIKey of N-[(2S)-1-[[(2S)-1-[[1-(benzylamino)-4-methyl-1,2-dioxopentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-3,5-dimethyl-1H-pyrazole-4-carboxamide?

The InChIKey is LAJIXHBOVLAUQV-YNQOFTOOSA-N. The full InChI is InChI=1S/C28H40N6O5/c1-15(2)21(22(35)26(38)29-14-19-12-10-9-11-13-19)31-24(36)18(5)30-27(39)23(28(6,7)8)32-25(37)20-16(3)33-34-17(20)4/h9-13,15,18,21,23H,14H2,1-8H3,(H,29,38)(H,30,39)(H,31,36)(H,32,37)(H,33,34)/t18-,21?,23+/m0/s1.

What are the key properties of N-[(2S)-1-[[(2S)-1-[[1-(benzylamino)-4-methyl-1,2-dioxopentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-3,5-dimethyl-1H-pyrazole-4-carboxamide?

N-[(2S)-1-[[(2S)-1-[[1-(benzylamino)-4-methyl-1,2-dioxopentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-3,5-dimethyl-1H-pyrazole-4-carboxamide has a molecular weight of 540.67 g/mol, XLogP of 1.70, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(2S)-1-[[1-(benzylamino)-4-methyl-1,2-dioxopentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-3,5-dimethyl-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 118723837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).