(2S,3R)-N-[1-cyclobutyl-3,4-dioxo-4-(phosphanylamino)butan-2-yl]-1-[(2S)-3,3-dimethyl-2-(phosphanylcarbamoylamino)butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide

C23H41N5O5P2 — CID 163749327

About (2S,3R)-N-[1-cyclobutyl-3,4-dioxo-4-(phosphanylamino)butan-2-yl]-1-[(2S)-3,3-dimethyl-2-(phosphanylcarbamoylamino)butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide

(2S,3R)-N-[1-cyclobutyl-3,4-dioxo-4-(phosphanylamino)butan-2-yl]-1-[(2S)-3,3-dimethyl-2-(phosphanylcarbamoylamino)butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide (PubChem CID 163749327) has the molecular formula C23H41N5O5P2 and a molecular weight of 529.56 g/mol. Its IUPAC name is (2S,3R)-N-[1-cyclobutyl-3,4-dioxo-4-(phosphanylamino)butan-2-yl]-1-[(2S)-3,3-dimethyl-2-(phosphanylcarbamoylamino)butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,3R)-N-[1-cyclobutyl-3,4-dioxo-4-(phosphanylamino)butan-2-yl]-1-[(2S)-3,3-dimethyl-2-(phosphanylcarbamoylamino)butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide
• PubChem CID: 163749327
• Molecular Formula: C23H41N5O5P2
• Molecular Weight: 529.56 g/mol
• Exact Mass: 529.26
• IUPAC Name: (2S,3R)-N-[1-cyclobutyl-3,4-dioxo-4-(phosphanylamino)butan-2-yl]-1-[(2S)-3,3-dimethyl-2-(phosphanylcarbamoylamino)butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide
• SMILES: CC(C)[C@H]1CCN(C(=O)[C@@H](NC(=O)NP)C(C)(C)C)[C@@H]1C(=O)NC(CC1CCC1)C(=O)C(=O)NP
• InChI: InChI=1S/C23H41N5O5P2/c1-12(2)14-9-10-28(21(32)18(23(3,4)5)25-22(33)27-35)16(14)19(30)24-15(11-13-7-6-8-13)17(29)20(31)26-34/h12-16,18H,6-11,34-35H2,1-5H3,(H,24,30)(H,26,31)(H2,25,27,33)/t14-,15?,16+,18-/m1/s1
• InChIKey: LOQHJNLBTAXDIB-OJISTFMOSA-N
• XLogP: 1.51
• TPSA: 136.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.56
LogP ≤ 5	1.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N-[1-cyclobutyl-3,4-dioxo-4-(phosphanylamino)butan-2-yl]-1-[(2S)-3,3-dimethyl-2-(phosphanylcarbamoylamino)butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide?

The IUPAC name of (2S,3R)-N-[1-cyclobutyl-3,4-dioxo-4-(phosphanylamino)butan-2-yl]-1-[(2S)-3,3-dimethyl-2-(phosphanylcarbamoylamino)butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide (CID 163749327) is (2S,3R)-N-[1-cyclobutyl-3,4-dioxo-4-(phosphanylamino)butan-2-yl]-1-[(2S)-3,3-dimethyl-2-(phosphanylcarbamoylamino)butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,3R)-N-[1-cyclobutyl-3,4-dioxo-4-(phosphanylamino)butan-2-yl]-1-[(2S)-3,3-dimethyl-2-(phosphanylcarbamoylamino)butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S,3R)-N-[1-cyclobutyl-3,4-dioxo-4-(phosphanylamino)butan-2-yl]-1-[(2S)-3,3-dimethyl-2-(phosphanylcarbamoylamino)butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide is CC(C)[C@H]1CCN(C(=O)[C@@H](NC(=O)NP)C(C)(C)C)[C@@H]1C(=O)NC(CC1CCC1)C(=O)C(=O)NP.

What is the InChIKey of (2S,3R)-N-[1-cyclobutyl-3,4-dioxo-4-(phosphanylamino)butan-2-yl]-1-[(2S)-3,3-dimethyl-2-(phosphanylcarbamoylamino)butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide?

The InChIKey is LOQHJNLBTAXDIB-OJISTFMOSA-N. The full InChI is InChI=1S/C23H41N5O5P2/c1-12(2)14-9-10-28(21(32)18(23(3,4)5)25-22(33)27-35)16(14)19(30)24-15(11-13-7-6-8-13)17(29)20(31)26-34/h12-16,18H,6-11,34-35H2,1-5H3,(H,24,30)(H,26,31)(H2,25,27,33)/t14-,15?,16+,18-/m1/s1.

What are the key properties of (2S,3R)-N-[1-cyclobutyl-3,4-dioxo-4-(phosphanylamino)butan-2-yl]-1-[(2S)-3,3-dimethyl-2-(phosphanylcarbamoylamino)butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide?

(2S,3R)-N-[1-cyclobutyl-3,4-dioxo-4-(phosphanylamino)butan-2-yl]-1-[(2S)-3,3-dimethyl-2-(phosphanylcarbamoylamino)butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide has a molecular weight of 529.56 g/mol, XLogP of 1.51, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-N-[1-cyclobutyl-3,4-dioxo-4-(phosphanylamino)butan-2-yl]-1-[(2S)-3,3-dimethyl-2-(phosphanylcarbamoylamino)butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 163749327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).