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

C34H60N8O8 — CID 155582369

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

[4-[[2-[[2-[[3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl carbamate;ethane (PubChem CID 155582369) has the molecular formula C34H60N8O8 and a molecular weight of 708.90 g/mol. Its IUPAC name is [4-[[2-[[2-[[3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl carbamate;ethane.

Molecular Properties

• Compound Name: [4-[[2-[[2-[[3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl carbamate;ethane
• PubChem CID: 155582369
• Molecular Formula: C34H60N8O8
• Molecular Weight: 708.90 g/mol
• Exact Mass: 708.45
• IUPAC Name: [4-[[2-[[2-[[3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl carbamate;ethane
• SMILES: CC.CC.CC.CC.CC(C)C(NC(=O)C(CN)N1C(=O)C=CC1=O)C(=O)NC(CCCNC(N)=O)C(=O)Nc1ccc(COC(N)=O)cc1
• InChI: InChI=1S/C26H36N8O8.4C2H6/c1-14(2)21(33-23(38)18(12-27)34-19(35)9-10-20(34)36)24(39)32-17(4-3-11-30-25(28)40)22(37)31-16-7-5-15(6-8-16)13-42-26(29)41;4*1-2/h5-10,14,17-18,21H,3-4,11-13,27H2,1-2H3,(H2,29,41)(H,31,37)(H,32,39)(H,33,38)(H3,28,30,40);4*1-2H3
• InChIKey: UHDIJHNJEKCJGF-UHFFFAOYSA-N
• XLogP: 2.65
• TPSA: 258.14 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.90
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	7
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-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl carbamate;ethane?

The IUPAC name of [4-[[2-[[2-[[3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl carbamate;ethane (CID 155582369) is [4-[[2-[[2-[[3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl carbamate;ethane.

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

The canonical SMILES for [4-[[2-[[2-[[3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl carbamate;ethane is CC.CC.CC.CC.CC(C)C(NC(=O)C(CN)N1C(=O)C=CC1=O)C(=O)NC(CCCNC(N)=O)C(=O)Nc1ccc(COC(N)=O)cc1.

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

The InChIKey is UHDIJHNJEKCJGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N8O8.4C2H6/c1-14(2)21(33-23(38)18(12-27)34-19(35)9-10-20(34)36)24(39)32-17(4-3-11-30-25(28)40)22(37)31-16-7-5-15(6-8-16)13-42-26(29)41;4*1-2/h5-10,14,17-18,21H,3-4,11-13,27H2,1-2H3,(H2,29,41)(H,31,37)(H,32,39)(H,33,38)(H3,28,30,40);4*1-2H3.

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

[4-[[2-[[2-[[3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl carbamate;ethane has a molecular weight of 708.90 g/mol, XLogP of 2.65, 15 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[2-[[2-[[3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl carbamate;ethane is sourced from PubChem (CID 155582369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).