methyl (5R)-5-[[(4S)-4-amino-5-methoxy-5-oxopentanoyl]amino]-6-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-4-oxohexanoate bromide

C19H29BrN3O8S- — CID 157166060

About methyl (5R)-5-[[(4S)-4-amino-5-methoxy-5-oxopentanoyl]amino]-6-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-4-oxohexanoate bromide

methyl (5R)-5-[[(4S)-4-amino-5-methoxy-5-oxopentanoyl]amino]-6-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-4-oxohexanoate bromide (PubChem CID 157166060) has the molecular formula C19H29BrN3O8S- and a molecular weight of 539.43 g/mol. Its IUPAC name is methyl (5R)-5-[[(4S)-4-amino-5-methoxy-5-oxopentanoyl]amino]-6-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-4-oxohexanoate bromide.

Molecular Properties

• Compound Name: methyl (5R)-5-[[(4S)-4-amino-5-methoxy-5-oxopentanoyl]amino]-6-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-4-oxohexanoate bromide
• PubChem CID: 157166060
• Molecular Formula: C19H29BrN3O8S-
• Molecular Weight: 539.43 g/mol
• Exact Mass: 538.09
• IUPAC Name: methyl (5R)-5-[[(4S)-4-amino-5-methoxy-5-oxopentanoyl]amino]-6-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-4-oxohexanoate bromide
• SMILES: CCN1C(=O)CC(SC[C@H](NC(=O)CC[C@H](N)C(=O)OC)C(=O)CCC(=O)OC)C1=O.[Br-]
• InChI: InChI=1S/C19H29N3O8S.BrH/c1-4-22-16(25)9-14(18(22)27)31-10-12(13(23)6-8-17(26)29-2)21-15(24)7-5-11(20)19(28)30-3;/h11-12,14H,4-10,20H2,1-3H3,(H,21,24);1H/p-1/t11-,12-,14?;/m0./s1
• InChIKey: LTPDJENFJDTZJL-XROLDHBGSA-M
• XLogP: -3.84
• TPSA: 162.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.43
LogP ≤ 5	-3.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (5R)-5-[[(4S)-4-amino-5-methoxy-5-oxopentanoyl]amino]-6-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-4-oxohexanoate bromide?

The IUPAC name of methyl (5R)-5-[[(4S)-4-amino-5-methoxy-5-oxopentanoyl]amino]-6-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-4-oxohexanoate bromide (CID 157166060) is methyl (5R)-5-[[(4S)-4-amino-5-methoxy-5-oxopentanoyl]amino]-6-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-4-oxohexanoate bromide.

What is the SMILES notation for methyl (5R)-5-[[(4S)-4-amino-5-methoxy-5-oxopentanoyl]amino]-6-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-4-oxohexanoate bromide?

The canonical SMILES for methyl (5R)-5-[[(4S)-4-amino-5-methoxy-5-oxopentanoyl]amino]-6-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-4-oxohexanoate bromide is CCN1C(=O)CC(SC[C@H](NC(=O)CC[C@H](N)C(=O)OC)C(=O)CCC(=O)OC)C1=O.[Br-].

What is the InChIKey of methyl (5R)-5-[[(4S)-4-amino-5-methoxy-5-oxopentanoyl]amino]-6-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-4-oxohexanoate bromide?

The InChIKey is LTPDJENFJDTZJL-XROLDHBGSA-M. The full InChI is InChI=1S/C19H29N3O8S.BrH/c1-4-22-16(25)9-14(18(22)27)31-10-12(13(23)6-8-17(26)29-2)21-15(24)7-5-11(20)19(28)30-3;/h11-12,14H,4-10,20H2,1-3H3,(H,21,24);1H/p-1/t11-,12-,14?;/m0./s1.

What are the key properties of methyl (5R)-5-[[(4S)-4-amino-5-methoxy-5-oxopentanoyl]amino]-6-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-4-oxohexanoate bromide?

methyl (5R)-5-[[(4S)-4-amino-5-methoxy-5-oxopentanoyl]amino]-6-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-4-oxohexanoate bromide has a molecular weight of 539.43 g/mol, XLogP of -3.84, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (5R)-5-[[(4S)-4-amino-5-methoxy-5-oxopentanoyl]amino]-6-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-4-oxohexanoate bromide is sourced from PubChem (CID 157166060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).