[1-[(3-chlorophenyl)methyl]cyclopropyl] N-[(2S)-1-[[(2S)-4-amino-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

C25H33ClN4O6 — CID 156884542

About [1-[(3-chlorophenyl)methyl]cyclopropyl] N-[(2S)-1-[[(2S)-4-amino-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

[1-[(3-chlorophenyl)methyl]cyclopropyl] N-[(2S)-1-[[(2S)-4-amino-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 156884542) has the molecular formula C25H33ClN4O6 and a molecular weight of 521.01 g/mol. Its IUPAC name is [1-[(3-chlorophenyl)methyl]cyclopropyl] N-[(2S)-1-[[(2S)-4-amino-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: [1-[(3-chlorophenyl)methyl]cyclopropyl] N-[(2S)-1-[[(2S)-4-amino-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 156884542
• Molecular Formula: C25H33ClN4O6
• Molecular Weight: 521.01 g/mol
• Exact Mass: 520.21
• IUPAC Name: [1-[(3-chlorophenyl)methyl]cyclopropyl] N-[(2S)-1-[[(2S)-4-amino-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
• SMILES: CC(C)C[C@H](NC(=O)OC1(Cc2cccc(Cl)c2)CC1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)C(N)=O
• InChI: InChI=1S/C25H33ClN4O6/c1-14(2)10-19(23(34)29-18(20(31)21(27)32)12-16-6-9-28-22(16)33)30-24(35)36-25(7-8-25)13-15-4-3-5-17(26)11-15/h3-5,11,14,16,18-19H,6-10,12-13H2,1-2H3,(H2,27,32)(H,28,33)(H,29,34)(H,30,35)/t16-,18-,19-/m0/s1
• InChIKey: PXPSKLLIGPLDAG-WDSOQIARSA-N
• XLogP: 1.62
• TPSA: 156.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.01
LogP ≤ 5	1.62
H-Bond Donors ≤ 5	4
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 [1-[(3-chlorophenyl)methyl]cyclopropyl] N-[(2S)-1-[[(2S)-4-amino-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The IUPAC name of [1-[(3-chlorophenyl)methyl]cyclopropyl] N-[(2S)-1-[[(2S)-4-amino-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 156884542) is [1-[(3-chlorophenyl)methyl]cyclopropyl] N-[(2S)-1-[[(2S)-4-amino-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for [1-[(3-chlorophenyl)methyl]cyclopropyl] N-[(2S)-1-[[(2S)-4-amino-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The canonical SMILES for [1-[(3-chlorophenyl)methyl]cyclopropyl] N-[(2S)-1-[[(2S)-4-amino-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is CC(C)C[C@H](NC(=O)OC1(Cc2cccc(Cl)c2)CC1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)C(N)=O.

What is the InChIKey of [1-[(3-chlorophenyl)methyl]cyclopropyl] N-[(2S)-1-[[(2S)-4-amino-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The InChIKey is PXPSKLLIGPLDAG-WDSOQIARSA-N. The full InChI is InChI=1S/C25H33ClN4O6/c1-14(2)10-19(23(34)29-18(20(31)21(27)32)12-16-6-9-28-22(16)33)30-24(35)36-25(7-8-25)13-15-4-3-5-17(26)11-15/h3-5,11,14,16,18-19H,6-10,12-13H2,1-2H3,(H2,27,32)(H,28,33)(H,29,34)(H,30,35)/t16-,18-,19-/m0/s1.

What are the key properties of [1-[(3-chlorophenyl)methyl]cyclopropyl] N-[(2S)-1-[[(2S)-4-amino-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

[1-[(3-chlorophenyl)methyl]cyclopropyl] N-[(2S)-1-[[(2S)-4-amino-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 521.01 g/mol, XLogP of 1.62, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(3-chlorophenyl)methyl]cyclopropyl] N-[(2S)-1-[[(2S)-4-amino-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 156884542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).