2-[[3-[1-[4-[[2-[[dimethylamino-[4-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]piperazin-1-yl]methylidene]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]acetic acid

C40H66N8O10 — CID 144975425

About 2-[[3-[1-[4-[[2-[[dimethylamino-[4-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]piperazin-1-yl]methylidene]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]acetic acid

2-[[3-[1-[4-[[2-[[dimethylamino-[4-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]piperazin-1-yl]methylidene]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]acetic acid (PubChem CID 144975425) has the molecular formula C40H66N8O10 and a molecular weight of 819.01 g/mol. Its IUPAC name is 2-[[3-[1-[4-[[2-[[dimethylamino-[4-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]piperazin-1-yl]methylidene]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[3-[1-[4-[[2-[[dimethylamino-[4-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]piperazin-1-yl]methylidene]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]acetic acid
• PubChem CID: 144975425
• Molecular Formula: C40H66N8O10
• Molecular Weight: 819.01 g/mol
• Exact Mass: 818.49
• IUPAC Name: 2-[[3-[1-[4-[[2-[[dimethylamino-[4-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]piperazin-1-yl]methylidene]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]acetic acid
• SMILES: CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NCC(=O)O)OC)N(C)C(=O)C/N=C(\N(C)C)N1CCN(C(=O)CCCCCN2C(=O)C=CC2=O)CC1
• InChI: InChI=1S/C40H66N8O10/c1-9-27(2)37(30(57-7)24-34(52)47-19-13-14-29(47)38(58-8)28(3)39(56)41-26-36(54)55)44(6)35(53)25-42-40(43(4)5)46-22-20-45(21-23-46)31(49)15-11-10-12-18-48-32(50)16-17-33(48)51/h16-17,27-30,37-38H,9-15,18-26H2,1-8H3,(H,41,56)(H,54,55)/b42-40+
• InChIKey: QAOSTKFKWRFISZ-MZBAEZDSSA-N
• XLogP: 0.65
• TPSA: 202.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	819.01
LogP ≤ 5	0.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[1-[4-[[2-[[dimethylamino-[4-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]piperazin-1-yl]methylidene]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]acetic acid?

The IUPAC name of 2-[[3-[1-[4-[[2-[[dimethylamino-[4-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]piperazin-1-yl]methylidene]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]acetic acid (CID 144975425) is 2-[[3-[1-[4-[[2-[[dimethylamino-[4-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]piperazin-1-yl]methylidene]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]acetic acid.

What is the SMILES notation for 2-[[3-[1-[4-[[2-[[dimethylamino-[4-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]piperazin-1-yl]methylidene]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]acetic acid?

The canonical SMILES for 2-[[3-[1-[4-[[2-[[dimethylamino-[4-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]piperazin-1-yl]methylidene]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]acetic acid is CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NCC(=O)O)OC)N(C)C(=O)C/N=C(\N(C)C)N1CCN(C(=O)CCCCCN2C(=O)C=CC2=O)CC1.

What is the InChIKey of 2-[[3-[1-[4-[[2-[[dimethylamino-[4-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]piperazin-1-yl]methylidene]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]acetic acid?

The InChIKey is QAOSTKFKWRFISZ-MZBAEZDSSA-N. The full InChI is InChI=1S/C40H66N8O10/c1-9-27(2)37(30(57-7)24-34(52)47-19-13-14-29(47)38(58-8)28(3)39(56)41-26-36(54)55)44(6)35(53)25-42-40(43(4)5)46-22-20-45(21-23-46)31(49)15-11-10-12-18-48-32(50)16-17-33(48)51/h16-17,27-30,37-38H,9-15,18-26H2,1-8H3,(H,41,56)(H,54,55)/b42-40+.

What are the key properties of 2-[[3-[1-[4-[[2-[[dimethylamino-[4-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]piperazin-1-yl]methylidene]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]acetic acid?

2-[[3-[1-[4-[[2-[[dimethylamino-[4-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]piperazin-1-yl]methylidene]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]acetic acid has a molecular weight of 819.01 g/mol, XLogP of 0.65, 21 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[1-[4-[[2-[[dimethylamino-[4-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]piperazin-1-yl]methylidene]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]acetic acid is sourced from PubChem (CID 144975425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).