methyl 4-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(3S)-1-chloro-5-methyl-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoate

C23H37ClN4O7 — CID 71476528

About methyl 4-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(3S)-1-chloro-5-methyl-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoate

methyl 4-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(3S)-1-chloro-5-methyl-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoate (PubChem CID 71476528) has the molecular formula C23H37ClN4O7 and a molecular weight of 517.02 g/mol. Its IUPAC name is methyl 4-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(3S)-1-chloro-5-methyl-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoate.

Molecular Properties

• Compound Name: methyl 4-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(3S)-1-chloro-5-methyl-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoate
• PubChem CID: 71476528
• Molecular Formula: C23H37ClN4O7
• Molecular Weight: 517.02 g/mol
• Exact Mass: 516.24
• IUPAC Name: methyl 4-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(3S)-1-chloro-5-methyl-2-oxohexan-3-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)N[C@@H](CC(C)C)C(=O)CCl
• InChI: InChI=1S/C23H37ClN4O7/c1-13(2)11-16(18(29)12-24)27-22(33)17-7-6-10-28(17)23(34)15(4)26-21(32)14(3)25-19(30)8-9-20(31)35-5/h13-17H,6-12H2,1-5H3,(H,25,30)(H,26,32)(H,27,33)/t14-,15-,16-,17-/m0/s1
• InChIKey: KVCKCMQRPJMXCS-QAETUUGQSA-N
• XLogP: 0.28
• TPSA: 150.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.02
LogP ≤ 5	0.28
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-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(3S)-1-chloro-5-methyl-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoate?

The IUPAC name of methyl 4-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(3S)-1-chloro-5-methyl-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoate (CID 71476528) is methyl 4-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(3S)-1-chloro-5-methyl-2-oxohexan-3-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-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(3S)-1-chloro-5-methyl-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoate?

The canonical SMILES for methyl 4-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(3S)-1-chloro-5-methyl-2-oxohexan-3-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)N[C@@H](CC(C)C)C(=O)CCl.

What is the InChIKey of methyl 4-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(3S)-1-chloro-5-methyl-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoate?

The InChIKey is KVCKCMQRPJMXCS-QAETUUGQSA-N. The full InChI is InChI=1S/C23H37ClN4O7/c1-13(2)11-16(18(29)12-24)27-22(33)17-7-6-10-28(17)23(34)15(4)26-21(32)14(3)25-19(30)8-9-20(31)35-5/h13-17H,6-12H2,1-5H3,(H,25,30)(H,26,32)(H,27,33)/t14-,15-,16-,17-/m0/s1.

What are the key properties of methyl 4-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(3S)-1-chloro-5-methyl-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoate?

methyl 4-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(3S)-1-chloro-5-methyl-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoate has a molecular weight of 517.02 g/mol, XLogP of 0.28, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(3S)-1-chloro-5-methyl-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoate is sourced from PubChem (CID 71476528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).