[4-[[2-[[2-[[3-amino-2-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl 2-methylpropanoate;ethane

C32H51N7O8 — CID 171658568

About [4-[[2-[[2-[[3-amino-2-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl 2-methylpropanoate;ethane

[4-[[2-[[2-[[3-amino-2-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl 2-methylpropanoate;ethane (PubChem CID 171658568) has the molecular formula C32H51N7O8 and a molecular weight of 661.80 g/mol. Its IUPAC name is [4-[[2-[[2-[[3-amino-2-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl 2-methylpropanoate;ethane.

Molecular Properties

• Compound Name: [4-[[2-[[2-[[3-amino-2-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl 2-methylpropanoate;ethane
• PubChem CID: 171658568
• Molecular Formula: C32H51N7O8
• Molecular Weight: 661.80 g/mol
• Exact Mass: 661.38
• IUPAC Name: [4-[[2-[[2-[[3-amino-2-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl 2-methylpropanoate;ethane
• SMILES: CC.CC(C)C(=O)OCc1ccc(NC(=O)C(CCCNC(N)=O)NC(=O)C(NC(=O)C(CN)N2C(=O)CC(C)C2=O)C(C)C)cc1
• InChI: InChI=1S/C30H45N7O8.C2H6/c1-16(2)24(36-26(40)22(14-31)37-23(38)13-18(5)28(37)42)27(41)35-21(7-6-12-33-30(32)44)25(39)34-20-10-8-19(9-11-20)15-45-29(43)17(3)4;1-2/h8-11,16-18,21-22,24H,6-7,12-15,31H2,1-5H3,(H,34,39)(H,35,41)(H,36,40)(H3,32,33,44);1-2H3
• InChIKey: VVDHVYGQLRZVAQ-UHFFFAOYSA-N
• XLogP: 1.15
• TPSA: 232.12 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.80
LogP ≤ 5	1.15
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

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 [4-[[2-[[2-[[3-amino-2-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl 2-methylpropanoate;ethane?

The IUPAC name of [4-[[2-[[2-[[3-amino-2-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl 2-methylpropanoate;ethane (CID 171658568) is [4-[[2-[[2-[[3-amino-2-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl 2-methylpropanoate;ethane.

What is the SMILES notation for [4-[[2-[[2-[[3-amino-2-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl 2-methylpropanoate;ethane?

The canonical SMILES for [4-[[2-[[2-[[3-amino-2-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl 2-methylpropanoate;ethane is CC.CC(C)C(=O)OCc1ccc(NC(=O)C(CCCNC(N)=O)NC(=O)C(NC(=O)C(CN)N2C(=O)CC(C)C2=O)C(C)C)cc1.

What is the InChIKey of [4-[[2-[[2-[[3-amino-2-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl 2-methylpropanoate;ethane?

The InChIKey is VVDHVYGQLRZVAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H45N7O8.C2H6/c1-16(2)24(36-26(40)22(14-31)37-23(38)13-18(5)28(37)42)27(41)35-21(7-6-12-33-30(32)44)25(39)34-20-10-8-19(9-11-20)15-45-29(43)17(3)4;1-2/h8-11,16-18,21-22,24H,6-7,12-15,31H2,1-5H3,(H,34,39)(H,35,41)(H,36,40)(H3,32,33,44);1-2H3.

What are the key properties of [4-[[2-[[2-[[3-amino-2-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl 2-methylpropanoate;ethane?

[4-[[2-[[2-[[3-amino-2-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl 2-methylpropanoate;ethane has a molecular weight of 661.80 g/mol, XLogP of 1.15, 16 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[2-[[2-[[3-amino-2-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl 2-methylpropanoate;ethane is sourced from PubChem (CID 171658568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).