2-[[3-[1-[4-[[2-[[2-[2-(2-aminooxyethoxy)ethyl-methylamino]-3-methylbut-3-enoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid

C43H72N6O10 — CID 123620695

About 2-[[3-[1-[4-[[2-[[2-[2-(2-aminooxyethoxy)ethyl-methylamino]-3-methylbut-3-enoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid

2-[[3-[1-[4-[[2-[[2-[2-(2-aminooxyethoxy)ethyl-methylamino]-3-methylbut-3-enoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid (PubChem CID 123620695) has the molecular formula C43H72N6O10 and a molecular weight of 833.08 g/mol. Its IUPAC name is 2-[[3-[1-[4-[[2-[[2-[2-(2-aminooxyethoxy)ethyl-methylamino]-3-methylbut-3-enoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[3-[1-[4-[[2-[[2-[2-(2-aminooxyethoxy)ethyl-methylamino]-3-methylbut-3-enoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 123620695
• Molecular Formula: C43H72N6O10
• Molecular Weight: 833.08 g/mol
• Exact Mass: 832.53
• IUPAC Name: 2-[[3-[1-[4-[[2-[[2-[2-(2-aminooxyethoxy)ethyl-methylamino]-3-methylbut-3-enoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
• SMILES: C=C(C)C(C(=O)NC(C(=O)N(C)C(C(C)CC)C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NC(Cc1ccccc1)C(=O)O)OC)C(C)C)N(C)CCOCCON
• InChI: InChI=1S/C43H72N6O10/c1-12-29(6)38(48(9)42(53)36(27(2)3)46-41(52)37(28(4)5)47(8)21-22-58-23-24-59-44)34(56-10)26-35(50)49-20-16-19-33(49)39(57-11)30(7)40(51)45-32(43(54)55)25-31-17-14-13-15-18-31/h13-15,17-18,27,29-30,32-34,36-39H,4,12,16,19-26,44H2,1-3,5-11H3,(H,45,51)(H,46,52)(H,54,55)
• InChIKey: ASCUZJOZWCIWRG-UHFFFAOYSA-N
• XLogP: 2.64
• TPSA: 202.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 27
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	833.08
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[1-[4-[[2-[[2-[2-(2-aminooxyethoxy)ethyl-methylamino]-3-methylbut-3-enoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid?

The IUPAC name of 2-[[3-[1-[4-[[2-[[2-[2-(2-aminooxyethoxy)ethyl-methylamino]-3-methylbut-3-enoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid (CID 123620695) is 2-[[3-[1-[4-[[2-[[2-[2-(2-aminooxyethoxy)ethyl-methylamino]-3-methylbut-3-enoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for 2-[[3-[1-[4-[[2-[[2-[2-(2-aminooxyethoxy)ethyl-methylamino]-3-methylbut-3-enoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for 2-[[3-[1-[4-[[2-[[2-[2-(2-aminooxyethoxy)ethyl-methylamino]-3-methylbut-3-enoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid is C=C(C)C(C(=O)NC(C(=O)N(C)C(C(C)CC)C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NC(Cc1ccccc1)C(=O)O)OC)C(C)C)N(C)CCOCCON.

What is the InChIKey of 2-[[3-[1-[4-[[2-[[2-[2-(2-aminooxyethoxy)ethyl-methylamino]-3-methylbut-3-enoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid?

The InChIKey is ASCUZJOZWCIWRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H72N6O10/c1-12-29(6)38(48(9)42(53)36(27(2)3)46-41(52)37(28(4)5)47(8)21-22-58-23-24-59-44)34(56-10)26-35(50)49-20-16-19-33(49)39(57-11)30(7)40(51)45-32(43(54)55)25-31-17-14-13-15-18-31/h13-15,17-18,27,29-30,32-34,36-39H,4,12,16,19-26,44H2,1-3,5-11H3,(H,45,51)(H,46,52)(H,54,55).

What are the key properties of 2-[[3-[1-[4-[[2-[[2-[2-(2-aminooxyethoxy)ethyl-methylamino]-3-methylbut-3-enoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid?

2-[[3-[1-[4-[[2-[[2-[2-(2-aminooxyethoxy)ethyl-methylamino]-3-methylbut-3-enoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 833.08 g/mol, XLogP of 2.64, 27 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[1-[4-[[2-[[2-[2-(2-aminooxyethoxy)ethyl-methylamino]-3-methylbut-3-enoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 123620695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).