(2R,5S)-N-[1-(2-acetylpyrrolidin-1-yl)-1-oxopropan-2-yl]-2-[3-(carbamoylamino)propyl]-6-methyl-5-[[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)acetyl]amino]-4-oxoheptanamide

C28H44N6O8 — CID 158701944

About (2R,5S)-N-[1-(2-acetylpyrrolidin-1-yl)-1-oxopropan-2-yl]-2-[3-(carbamoylamino)propyl]-6-methyl-5-[[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)acetyl]amino]-4-oxoheptanamide

(2R,5S)-N-[1-(2-acetylpyrrolidin-1-yl)-1-oxopropan-2-yl]-2-[3-(carbamoylamino)propyl]-6-methyl-5-[[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)acetyl]amino]-4-oxoheptanamide (PubChem CID 158701944) has the molecular formula C28H44N6O8 and a molecular weight of 592.69 g/mol. Its IUPAC name is (2R,5S)-N-[1-(2-acetylpyrrolidin-1-yl)-1-oxopropan-2-yl]-2-[3-(carbamoylamino)propyl]-6-methyl-5-[[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)acetyl]amino]-4-oxoheptanamide.

Molecular Properties

• Compound Name: (2R,5S)-N-[1-(2-acetylpyrrolidin-1-yl)-1-oxopropan-2-yl]-2-[3-(carbamoylamino)propyl]-6-methyl-5-[[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)acetyl]amino]-4-oxoheptanamide
• PubChem CID: 158701944
• Molecular Formula: C28H44N6O8
• Molecular Weight: 592.69 g/mol
• Exact Mass: 592.32
• IUPAC Name: (2R,5S)-N-[1-(2-acetylpyrrolidin-1-yl)-1-oxopropan-2-yl]-2-[3-(carbamoylamino)propyl]-6-methyl-5-[[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)acetyl]amino]-4-oxoheptanamide
• SMILES: CC(=O)C1CCCN1C(=O)C(C)NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CN1C(=O)CC(C)C1=O)C(C)C
• InChI: InChI=1S/C28H44N6O8/c1-15(2)24(32-22(37)14-34-23(38)12-16(3)26(34)40)21(36)13-19(8-6-10-30-28(29)42)25(39)31-17(4)27(41)33-11-7-9-20(33)18(5)35/h15-17,19-20,24H,6-14H2,1-5H3,(H,31,39)(H,32,37)(H3,29,30,42)/t16?,17?,19-,20?,24+/m1/s1
• InChIKey: FWWZDLUOSAMHEG-LNXVCFGISA-N
• XLogP: -0.37
• TPSA: 205.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.69
LogP ≤ 5	-0.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-N-[1-(2-acetylpyrrolidin-1-yl)-1-oxopropan-2-yl]-2-[3-(carbamoylamino)propyl]-6-methyl-5-[[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)acetyl]amino]-4-oxoheptanamide?

The IUPAC name of (2R,5S)-N-[1-(2-acetylpyrrolidin-1-yl)-1-oxopropan-2-yl]-2-[3-(carbamoylamino)propyl]-6-methyl-5-[[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)acetyl]amino]-4-oxoheptanamide (CID 158701944) is (2R,5S)-N-[1-(2-acetylpyrrolidin-1-yl)-1-oxopropan-2-yl]-2-[3-(carbamoylamino)propyl]-6-methyl-5-[[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)acetyl]amino]-4-oxoheptanamide.

What is the SMILES notation for (2R,5S)-N-[1-(2-acetylpyrrolidin-1-yl)-1-oxopropan-2-yl]-2-[3-(carbamoylamino)propyl]-6-methyl-5-[[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)acetyl]amino]-4-oxoheptanamide?

The canonical SMILES for (2R,5S)-N-[1-(2-acetylpyrrolidin-1-yl)-1-oxopropan-2-yl]-2-[3-(carbamoylamino)propyl]-6-methyl-5-[[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)acetyl]amino]-4-oxoheptanamide is CC(=O)C1CCCN1C(=O)C(C)NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CN1C(=O)CC(C)C1=O)C(C)C.

What is the InChIKey of (2R,5S)-N-[1-(2-acetylpyrrolidin-1-yl)-1-oxopropan-2-yl]-2-[3-(carbamoylamino)propyl]-6-methyl-5-[[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)acetyl]amino]-4-oxoheptanamide?

The InChIKey is FWWZDLUOSAMHEG-LNXVCFGISA-N. The full InChI is InChI=1S/C28H44N6O8/c1-15(2)24(32-22(37)14-34-23(38)12-16(3)26(34)40)21(36)13-19(8-6-10-30-28(29)42)25(39)31-17(4)27(41)33-11-7-9-20(33)18(5)35/h15-17,19-20,24H,6-14H2,1-5H3,(H,31,39)(H,32,37)(H3,29,30,42)/t16?,17?,19-,20?,24+/m1/s1.

What are the key properties of (2R,5S)-N-[1-(2-acetylpyrrolidin-1-yl)-1-oxopropan-2-yl]-2-[3-(carbamoylamino)propyl]-6-methyl-5-[[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)acetyl]amino]-4-oxoheptanamide?

(2R,5S)-N-[1-(2-acetylpyrrolidin-1-yl)-1-oxopropan-2-yl]-2-[3-(carbamoylamino)propyl]-6-methyl-5-[[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)acetyl]amino]-4-oxoheptanamide has a molecular weight of 592.69 g/mol, XLogP of -0.37, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S)-N-[1-(2-acetylpyrrolidin-1-yl)-1-oxopropan-2-yl]-2-[3-(carbamoylamino)propyl]-6-methyl-5-[[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)acetyl]amino]-4-oxoheptanamide is sourced from PubChem (CID 158701944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).