2-[[2-[[2-[3-[4-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)phenyl]propanoylamino]acetyl]amino]acetyl]amino]-N-[2-(methoxymethylamino)-2-oxoethyl]-3-phenylpropanamide

C30H36N6O8S — CID 170751652

About 2-[[2-[[2-[3-[4-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)phenyl]propanoylamino]acetyl]amino]acetyl]amino]-N-[2-(methoxymethylamino)-2-oxoethyl]-3-phenylpropanamide

2-[[2-[[2-[3-[4-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)phenyl]propanoylamino]acetyl]amino]acetyl]amino]-N-[2-(methoxymethylamino)-2-oxoethyl]-3-phenylpropanamide (PubChem CID 170751652) has the molecular formula C30H36N6O8S and a molecular weight of 640.72 g/mol. Its IUPAC name is 2-[[2-[[2-[3-[4-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)phenyl]propanoylamino]acetyl]amino]acetyl]amino]-N-[2-(methoxymethylamino)-2-oxoethyl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: 2-[[2-[[2-[3-[4-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)phenyl]propanoylamino]acetyl]amino]acetyl]amino]-N-[2-(methoxymethylamino)-2-oxoethyl]-3-phenylpropanamide
• PubChem CID: 170751652
• Molecular Formula: C30H36N6O8S
• Molecular Weight: 640.72 g/mol
• Exact Mass: 640.23
• IUPAC Name: 2-[[2-[[2-[3-[4-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)phenyl]propanoylamino]acetyl]amino]acetyl]amino]-N-[2-(methoxymethylamino)-2-oxoethyl]-3-phenylpropanamide
• SMILES: COCNC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)CCc1ccc(N2C(=O)CC(S)C2=O)cc1
• InChI: InChI=1S/C30H36N6O8S/c1-44-18-34-26(39)16-33-29(42)22(13-20-5-3-2-4-6-20)35-27(40)17-32-25(38)15-31-24(37)12-9-19-7-10-21(11-8-19)36-28(41)14-23(45)30(36)43/h2-8,10-11,22-23,45H,9,12-18H2,1H3,(H,31,37)(H,32,38)(H,33,42)(H,34,39)(H,35,40)
• InChIKey: GTYZGMYIZABDAP-UHFFFAOYSA-N
• XLogP: -1.02
• TPSA: 192.11 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.72
LogP ≤ 5	-1.02
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[3-[4-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)phenyl]propanoylamino]acetyl]amino]acetyl]amino]-N-[2-(methoxymethylamino)-2-oxoethyl]-3-phenylpropanamide?

The IUPAC name of 2-[[2-[[2-[3-[4-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)phenyl]propanoylamino]acetyl]amino]acetyl]amino]-N-[2-(methoxymethylamino)-2-oxoethyl]-3-phenylpropanamide (CID 170751652) is 2-[[2-[[2-[3-[4-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)phenyl]propanoylamino]acetyl]amino]acetyl]amino]-N-[2-(methoxymethylamino)-2-oxoethyl]-3-phenylpropanamide.

What is the SMILES notation for 2-[[2-[[2-[3-[4-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)phenyl]propanoylamino]acetyl]amino]acetyl]amino]-N-[2-(methoxymethylamino)-2-oxoethyl]-3-phenylpropanamide?

The canonical SMILES for 2-[[2-[[2-[3-[4-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)phenyl]propanoylamino]acetyl]amino]acetyl]amino]-N-[2-(methoxymethylamino)-2-oxoethyl]-3-phenylpropanamide is COCNC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)CCc1ccc(N2C(=O)CC(S)C2=O)cc1.

What is the InChIKey of 2-[[2-[[2-[3-[4-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)phenyl]propanoylamino]acetyl]amino]acetyl]amino]-N-[2-(methoxymethylamino)-2-oxoethyl]-3-phenylpropanamide?

The InChIKey is GTYZGMYIZABDAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N6O8S/c1-44-18-34-26(39)16-33-29(42)22(13-20-5-3-2-4-6-20)35-27(40)17-32-25(38)15-31-24(37)12-9-19-7-10-21(11-8-19)36-28(41)14-23(45)30(36)43/h2-8,10-11,22-23,45H,9,12-18H2,1H3,(H,31,37)(H,32,38)(H,33,42)(H,34,39)(H,35,40).

What are the key properties of 2-[[2-[[2-[3-[4-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)phenyl]propanoylamino]acetyl]amino]acetyl]amino]-N-[2-(methoxymethylamino)-2-oxoethyl]-3-phenylpropanamide?

2-[[2-[[2-[3-[4-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)phenyl]propanoylamino]acetyl]amino]acetyl]amino]-N-[2-(methoxymethylamino)-2-oxoethyl]-3-phenylpropanamide has a molecular weight of 640.72 g/mol, XLogP of -1.02, 16 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[3-[4-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)phenyl]propanoylamino]acetyl]amino]acetyl]amino]-N-[2-(methoxymethylamino)-2-oxoethyl]-3-phenylpropanamide is sourced from PubChem (CID 170751652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).