[(3S)-2,5-dioxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]methyl-[(2S)-4-methyl-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]pentyl]phosphinic acid

C27H41N4O8P — CID 67863335

About [(3S)-2,5-dioxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]methyl-[(2S)-4-methyl-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]pentyl]phosphinic acid

[(3S)-2,5-dioxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]methyl-[(2S)-4-methyl-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]pentyl]phosphinic acid (PubChem CID 67863335) has the molecular formula C27H41N4O8P and a molecular weight of 580.62 g/mol. Its IUPAC name is [(3S)-2,5-dioxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]methyl-[(2S)-4-methyl-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]pentyl]phosphinic acid.

Molecular Properties

• Compound Name: [(3S)-2,5-dioxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]methyl-[(2S)-4-methyl-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]pentyl]phosphinic acid
• PubChem CID: 67863335
• Molecular Formula: C27H41N4O8P
• Molecular Weight: 580.62 g/mol
• Exact Mass: 580.27
• IUPAC Name: [(3S)-2,5-dioxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]methyl-[(2S)-4-methyl-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]pentyl]phosphinic acid
• SMILES: CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)CP(=O)(O)CN1C(=O)C[C@H](NC(=O)OCc2ccccc2)C1=O
• InChI: InChI=1S/C27H41N4O8P/c1-17(2)11-20(24(33)29-21(12-18(3)4)25(34)28-5)15-40(37,38)16-31-23(32)13-22(26(31)35)30-27(36)39-14-19-9-7-6-8-10-19/h6-10,17-18,20-22H,11-16H2,1-5H3,(H,28,34)(H,29,33)(H,30,36)(H,37,38)/t20-,21+,22+/m1/s1
• InChIKey: DKNLXXKMEXWQLF-FSSWDIPSSA-N
• XLogP: 2.21
• TPSA: 171.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.62
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S)-2,5-dioxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]methyl-[(2S)-4-methyl-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]pentyl]phosphinic acid?

The IUPAC name of [(3S)-2,5-dioxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]methyl-[(2S)-4-methyl-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]pentyl]phosphinic acid (CID 67863335) is [(3S)-2,5-dioxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]methyl-[(2S)-4-methyl-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]pentyl]phosphinic acid.

What is the SMILES notation for [(3S)-2,5-dioxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]methyl-[(2S)-4-methyl-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]pentyl]phosphinic acid?

The canonical SMILES for [(3S)-2,5-dioxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]methyl-[(2S)-4-methyl-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]pentyl]phosphinic acid is CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)CP(=O)(O)CN1C(=O)C[C@H](NC(=O)OCc2ccccc2)C1=O.

What is the InChIKey of [(3S)-2,5-dioxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]methyl-[(2S)-4-methyl-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]pentyl]phosphinic acid?

The InChIKey is DKNLXXKMEXWQLF-FSSWDIPSSA-N. The full InChI is InChI=1S/C27H41N4O8P/c1-17(2)11-20(24(33)29-21(12-18(3)4)25(34)28-5)15-40(37,38)16-31-23(32)13-22(26(31)35)30-27(36)39-14-19-9-7-6-8-10-19/h6-10,17-18,20-22H,11-16H2,1-5H3,(H,28,34)(H,29,33)(H,30,36)(H,37,38)/t20-,21+,22+/m1/s1.

What are the key properties of [(3S)-2,5-dioxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]methyl-[(2S)-4-methyl-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]pentyl]phosphinic acid?

[(3S)-2,5-dioxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]methyl-[(2S)-4-methyl-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]pentyl]phosphinic acid has a molecular weight of 580.62 g/mol, XLogP of 2.21, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-2,5-dioxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]methyl-[(2S)-4-methyl-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]pentyl]phosphinic acid is sourced from PubChem (CID 67863335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).