methyl 4-[[(2R)-1-[[(2S)-1-[(2S)-2-[(4-chloro-3-oxo-1-phenylbutan-2-yl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoate

C26H35ClN4O7 — CID 59372836

About methyl 4-[[(2R)-1-[[(2S)-1-[(2S)-2-[(4-chloro-3-oxo-1-phenylbutan-2-yl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoate

methyl 4-[[(2R)-1-[[(2S)-1-[(2S)-2-[(4-chloro-3-oxo-1-phenylbutan-2-yl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoate (PubChem CID 59372836) has the molecular formula C26H35ClN4O7 and a molecular weight of 551.04 g/mol. Its IUPAC name is methyl 4-[[(2R)-1-[[(2S)-1-[(2S)-2-[(4-chloro-3-oxo-1-phenylbutan-2-yl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoate.

Molecular Properties

• Compound Name: methyl 4-[[(2R)-1-[[(2S)-1-[(2S)-2-[(4-chloro-3-oxo-1-phenylbutan-2-yl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoate
• PubChem CID: 59372836
• Molecular Formula: C26H35ClN4O7
• Molecular Weight: 551.04 g/mol
• Exact Mass: 550.22
• IUPAC Name: methyl 4-[[(2R)-1-[[(2S)-1-[(2S)-2-[(4-chloro-3-oxo-1-phenylbutan-2-yl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoate
• SMILES: COC(=O)CCC(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NC(Cc1ccccc1)C(=O)CCl
• InChI: InChI=1S/C26H35ClN4O7/c1-16(28-22(33)11-12-23(34)38-3)24(35)29-17(2)26(37)31-13-7-10-20(31)25(36)30-19(21(32)15-27)14-18-8-5-4-6-9-18/h4-6,8-9,16-17,19-20H,7,10-15H2,1-3H3,(H,28,33)(H,29,35)(H,30,36)/t16-,17+,19?,20+/m1/s1
• InChIKey: JAUSHYPNDJVUHD-XDKBUYFWSA-N
• XLogP: 0.48
• TPSA: 150.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.04
LogP ≤ 5	0.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2R)-1-[[(2S)-1-[(2S)-2-[(4-chloro-3-oxo-1-phenylbutan-2-yl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoate?

The IUPAC name of methyl 4-[[(2R)-1-[[(2S)-1-[(2S)-2-[(4-chloro-3-oxo-1-phenylbutan-2-yl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoate (CID 59372836) is methyl 4-[[(2R)-1-[[(2S)-1-[(2S)-2-[(4-chloro-3-oxo-1-phenylbutan-2-yl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoate.

What is the SMILES notation for methyl 4-[[(2R)-1-[[(2S)-1-[(2S)-2-[(4-chloro-3-oxo-1-phenylbutan-2-yl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoate?

The canonical SMILES for methyl 4-[[(2R)-1-[[(2S)-1-[(2S)-2-[(4-chloro-3-oxo-1-phenylbutan-2-yl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoate is COC(=O)CCC(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NC(Cc1ccccc1)C(=O)CCl.

What is the InChIKey of methyl 4-[[(2R)-1-[[(2S)-1-[(2S)-2-[(4-chloro-3-oxo-1-phenylbutan-2-yl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoate?

The InChIKey is JAUSHYPNDJVUHD-XDKBUYFWSA-N. The full InChI is InChI=1S/C26H35ClN4O7/c1-16(28-22(33)11-12-23(34)38-3)24(35)29-17(2)26(37)31-13-7-10-20(31)25(36)30-19(21(32)15-27)14-18-8-5-4-6-9-18/h4-6,8-9,16-17,19-20H,7,10-15H2,1-3H3,(H,28,33)(H,29,35)(H,30,36)/t16-,17+,19?,20+/m1/s1.

What are the key properties of methyl 4-[[(2R)-1-[[(2S)-1-[(2S)-2-[(4-chloro-3-oxo-1-phenylbutan-2-yl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoate?

methyl 4-[[(2R)-1-[[(2S)-1-[(2S)-2-[(4-chloro-3-oxo-1-phenylbutan-2-yl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoate has a molecular weight of 551.04 g/mol, XLogP of 0.48, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[(2R)-1-[[(2S)-1-[(2S)-2-[(4-chloro-3-oxo-1-phenylbutan-2-yl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoate is sourced from PubChem (CID 59372836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).