(2S)-N-[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]-3-methyl-2-[[2-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]acetyl]amino]butanamide

C23H39N5O8 — CID 59184901

About (2S)-N-[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]-3-methyl-2-[[2-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]acetyl]amino]butanamide

(2S)-N-[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]-3-methyl-2-[[2-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]acetyl]amino]butanamide (PubChem CID 59184901) has the molecular formula C23H39N5O8 and a molecular weight of 513.59 g/mol. Its IUPAC name is (2S)-N-[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]-3-methyl-2-[[2-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]acetyl]amino]butanamide.

Molecular Properties

• Compound Name: (2S)-N-[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]-3-methyl-2-[[2-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]acetyl]amino]butanamide
• PubChem CID: 59184901
• Molecular Formula: C23H39N5O8
• Molecular Weight: 513.59 g/mol
• Exact Mass: 513.28
• IUPAC Name: (2S)-N-[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]-3-methyl-2-[[2-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]acetyl]amino]butanamide
• SMILES: CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)COCCOCCN1C(=O)CC(C)C1=O)C(C)C
• InChI: InChI=1S/C23H39N5O8/c1-14(2)20(21(32)26-17(16(4)29)6-5-7-25-23(24)34)27-18(30)13-36-11-10-35-9-8-28-19(31)12-15(3)22(28)33/h14-15,17,20H,5-13H2,1-4H3,(H,26,32)(H,27,30)(H3,24,25,34)/t15?,17-,20-/m0/s1
• InChIKey: DJXRZSDNOYVHBP-LXKGCQHHSA-N
• XLogP: -0.92
• TPSA: 186.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.59
LogP ≤ 5	-0.92
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 (2S)-N-[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]-3-methyl-2-[[2-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]acetyl]amino]butanamide?

The IUPAC name of (2S)-N-[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]-3-methyl-2-[[2-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]acetyl]amino]butanamide (CID 59184901) is (2S)-N-[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]-3-methyl-2-[[2-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]acetyl]amino]butanamide.

What is the SMILES notation for (2S)-N-[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]-3-methyl-2-[[2-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]acetyl]amino]butanamide?

The canonical SMILES for (2S)-N-[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]-3-methyl-2-[[2-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]acetyl]amino]butanamide is CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)COCCOCCN1C(=O)CC(C)C1=O)C(C)C.

What is the InChIKey of (2S)-N-[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]-3-methyl-2-[[2-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]acetyl]amino]butanamide?

The InChIKey is DJXRZSDNOYVHBP-LXKGCQHHSA-N. The full InChI is InChI=1S/C23H39N5O8/c1-14(2)20(21(32)26-17(16(4)29)6-5-7-25-23(24)34)27-18(30)13-36-11-10-35-9-8-28-19(31)12-15(3)22(28)33/h14-15,17,20H,5-13H2,1-4H3,(H,26,32)(H,27,30)(H3,24,25,34)/t15?,17-,20-/m0/s1.

What are the key properties of (2S)-N-[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]-3-methyl-2-[[2-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]acetyl]amino]butanamide?

(2S)-N-[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]-3-methyl-2-[[2-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]acetyl]amino]butanamide has a molecular weight of 513.59 g/mol, XLogP of -0.92, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]-3-methyl-2-[[2-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]acetyl]amino]butanamide is sourced from PubChem (CID 59184901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).