2-[[3-[1-[(3R)-4-[[2-[[2-[5-(2,5-dioxopyrrol-1-yl)pentanoyl-methylamino]-2-methylpropanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]acetic acid

C37H60N6O11 — CID 156568558

About 2-[[3-[1-[(3R)-4-[[2-[[2-[5-(2,5-dioxopyrrol-1-yl)pentanoyl-methylamino]-2-methylpropanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]acetic acid

2-[[3-[1-[(3R)-4-[[2-[[2-[5-(2,5-dioxopyrrol-1-yl)pentanoyl-methylamino]-2-methylpropanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]acetic acid (PubChem CID 156568558) has the molecular formula C37H60N6O11 and a molecular weight of 764.92 g/mol. Its IUPAC name is 2-[[3-[1-[(3R)-4-[[2-[[2-[5-(2,5-dioxopyrrol-1-yl)pentanoyl-methylamino]-2-methylpropanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[3-[1-[(3R)-4-[[2-[[2-[5-(2,5-dioxopyrrol-1-yl)pentanoyl-methylamino]-2-methylpropanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]acetic acid
• PubChem CID: 156568558
• Molecular Formula: C37H60N6O11
• Molecular Weight: 764.92 g/mol
• Exact Mass: 764.43
• IUPAC Name: 2-[[3-[1-[(3R)-4-[[2-[[2-[5-(2,5-dioxopyrrol-1-yl)pentanoyl-methylamino]-2-methylpropanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]acetic acid
• SMILES: CCC(C)C([C@@H](CC(=O)N1CCCC1C(OC)C(C)C(=O)NCC(=O)O)OC)N(C)C(=O)CNC(=O)C(C)(C)N(C)C(=O)CCCCN1C(=O)C=CC1=O
• InChI: InChI=1S/C37H60N6O11/c1-10-23(2)33(26(53-8)20-30(47)42-19-13-14-25(42)34(54-9)24(3)35(51)38-22-32(49)50)40(6)31(48)21-39-36(52)37(4,5)41(7)27(44)15-11-12-18-43-28(45)16-17-29(43)46/h16-17,23-26,33-34H,10-15,18-22H2,1-9H3,(H,38,51)(H,39,52)(H,49,50)/t23?,24?,25?,26-,33?,34?/m1/s1
• InChIKey: FMXCGMIMXALFPQ-APUYCYPYSA-N
• XLogP: 0.56
• TPSA: 212.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	764.92
LogP ≤ 5	0.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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 2-[[3-[1-[(3R)-4-[[2-[[2-[5-(2,5-dioxopyrrol-1-yl)pentanoyl-methylamino]-2-methylpropanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]acetic acid?

The IUPAC name of 2-[[3-[1-[(3R)-4-[[2-[[2-[5-(2,5-dioxopyrrol-1-yl)pentanoyl-methylamino]-2-methylpropanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]acetic acid (CID 156568558) is 2-[[3-[1-[(3R)-4-[[2-[[2-[5-(2,5-dioxopyrrol-1-yl)pentanoyl-methylamino]-2-methylpropanoyl]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-[(3R)-4-[[2-[[2-[5-(2,5-dioxopyrrol-1-yl)pentanoyl-methylamino]-2-methylpropanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]acetic acid?

The canonical SMILES for 2-[[3-[1-[(3R)-4-[[2-[[2-[5-(2,5-dioxopyrrol-1-yl)pentanoyl-methylamino]-2-methylpropanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]acetic acid is CCC(C)C([C@@H](CC(=O)N1CCCC1C(OC)C(C)C(=O)NCC(=O)O)OC)N(C)C(=O)CNC(=O)C(C)(C)N(C)C(=O)CCCCN1C(=O)C=CC1=O.

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

The InChIKey is FMXCGMIMXALFPQ-APUYCYPYSA-N. The full InChI is InChI=1S/C37H60N6O11/c1-10-23(2)33(26(53-8)20-30(47)42-19-13-14-25(42)34(54-9)24(3)35(51)38-22-32(49)50)40(6)31(48)21-39-36(52)37(4,5)41(7)27(44)15-11-12-18-43-28(45)16-17-29(43)46/h16-17,23-26,33-34H,10-15,18-22H2,1-9H3,(H,38,51)(H,39,52)(H,49,50)/t23?,24?,25?,26-,33?,34?/m1/s1.

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

2-[[3-[1-[(3R)-4-[[2-[[2-[5-(2,5-dioxopyrrol-1-yl)pentanoyl-methylamino]-2-methylpropanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]acetic acid has a molecular weight of 764.92 g/mol, XLogP of 0.56, 22 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[1-[(3R)-4-[[2-[[2-[5-(2,5-dioxopyrrol-1-yl)pentanoyl-methylamino]-2-methylpropanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]acetic acid is sourced from PubChem (CID 156568558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).