2-[[2-[[2-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoylamino]acetyl]amino]acetyl]amino]acetic acid

C35H38N6O7 — CID 118109536

IUPAC2-[[2-[[2-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoylamino]acetyl]amino]acetyl]amino]acetic acid
SMILESCN(Cc1cc2ccccc2n1CCC(=O)NCC(=O)NCC(=O)NCC(=O)O)N(C)C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C35H38N6O7/c1-39(40(2)35(47)48-22-29-27-12-6-4-10-25(27)26-11-5-7-13-28(26)29)21-24-17-23-9-3-8-14-30(23)41(24)16-15-31(42)36-18-32(43)37-19-33(44)38-20-34(45)46/h3-14,17,29H,15-16,18-22H2,1-2H3,(H,36,42)(H,37,43)(H,38,44)(H,45,46)
InChIKeyLVGWZHFQXAGJHL-UHFFFAOYSA-N
MW654.72 g/mol
LogP2.69
Rot. Bonds14

About 2-[[2-[[2-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoylamino]acetyl]amino]acetyl]amino]acetic acid

2-[[2-[[2-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoylamino]acetyl]amino]acetyl]amino]acetic acid (PubChem CID 118109536) has the molecular formula C35H38N6O7 and a molecular weight of 654.72 g/mol. Its IUPAC name is 2-[[2-[[2-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoylamino]acetyl]amino]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[[2-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoylamino]acetyl]amino]acetyl]amino]acetic acid
PubChem CID118109536
Molecular FormulaC35H38N6O7
Molecular Weight654.72 g/mol
Exact Mass654.28
IUPAC Name2-[[2-[[2-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoylamino]acetyl]amino]acetyl]amino]acetic acid
SMILESCN(Cc1cc2ccccc2n1CCC(=O)NCC(=O)NCC(=O)NCC(=O)O)N(C)C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C35H38N6O7/c1-39(40(2)35(47)48-22-29-27-12-6-4-10-25(27)26-11-5-7-13-28(26)29)21-24-17-23-9-3-8-14-30(23)41(24)16-15-31(42)36-18-32(43)37-19-33(44)38-20-34(45)46/h3-14,17,29H,15-16,18-22H2,1-2H3,(H,36,42)(H,37,43)(H,38,44)(H,45,46)
InChIKeyLVGWZHFQXAGJHL-UHFFFAOYSA-N
XLogP2.69
TPSA162.31 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500654.72
LogP ≤ 52.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoylamino]acetyl]amino]acetyl]amino]acetic acid?
The IUPAC name of 2-[[2-[[2-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoylamino]acetyl]amino]acetyl]amino]acetic acid (CID 118109536) is 2-[[2-[[2-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoylamino]acetyl]amino]acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[[2-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoylamino]acetyl]amino]acetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[[2-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoylamino]acetyl]amino]acetyl]amino]acetic acid is CN(Cc1cc2ccccc2n1CCC(=O)NCC(=O)NCC(=O)NCC(=O)O)N(C)C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 2-[[2-[[2-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoylamino]acetyl]amino]acetyl]amino]acetic acid?
The InChIKey is LVGWZHFQXAGJHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N6O7/c1-39(40(2)35(47)48-22-29-27-12-6-4-10-25(27)26-11-5-7-13-28(26)29)21-24-17-23-9-3-8-14-30(23)41(24)16-15-31(42)36-18-32(43)37-19-33(44)38-20-34(45)46/h3-14,17,29H,15-16,18-22H2,1-2H3,(H,36,42)(H,37,43)(H,38,44)(H,45,46).
What are the key properties of 2-[[2-[[2-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoylamino]acetyl]amino]acetyl]amino]acetic acid?
2-[[2-[[2-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoylamino]acetyl]amino]acetyl]amino]acetic acid has a molecular weight of 654.72 g/mol, XLogP of 2.69, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoylamino]acetyl]amino]acetyl]amino]acetic acid is sourced from PubChem (CID 118109536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).