2-[2-[[1-[carboxymethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-[4-[3-(phenylmethoxycarbonylamino)propoxy]phenyl]propan-2-yl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetic acid

C44H66N4O13 — CID 67737026

About 2-[2-[[1-[carboxymethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-[4-[3-(phenylmethoxycarbonylamino)propoxy]phenyl]propan-2-yl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetic acid

2-[2-[[1-[carboxymethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-[4-[3-(phenylmethoxycarbonylamino)propoxy]phenyl]propan-2-yl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetic acid (PubChem CID 67737026) has the molecular formula C44H66N4O13 and a molecular weight of 859.03 g/mol. Its IUPAC name is 2-[2-[[1-[carboxymethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-[4-[3-(phenylmethoxycarbonylamino)propoxy]phenyl]propan-2-yl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[[1-[carboxymethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-[4-[3-(phenylmethoxycarbonylamino)propoxy]phenyl]propan-2-yl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetic acid
• PubChem CID: 67737026
• Molecular Formula: C44H66N4O13
• Molecular Weight: 859.03 g/mol
• Exact Mass: 858.46
• IUPAC Name: 2-[2-[[1-[carboxymethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-[4-[3-(phenylmethoxycarbonylamino)propoxy]phenyl]propan-2-yl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetic acid
• SMILES: CC(C)(C)OC(=O)CN(CCN(CC(=O)OC(C)(C)C)C(Cc1ccc(OCCCNC(=O)OCc2ccccc2)cc1)CN(CC(=O)O)CC(=O)OC(C)(C)C)CC(=O)O
• InChI: InChI=1S/C44H66N4O13/c1-42(2,3)59-38(53)28-46(26-36(49)50)21-22-48(30-40(55)61-44(7,8)9)34(25-47(27-37(51)52)29-39(54)60-43(4,5)6)24-32-16-18-35(19-17-32)57-23-13-20-45-41(56)58-31-33-14-11-10-12-15-33/h10-12,14-19,34H,13,20-31H2,1-9H3,(H,45,56)(H,49,50)(H,51,52)
• InChIKey: TXWKDGUUFMYXDA-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 210.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 25
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	859.03
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[1-[carboxymethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-[4-[3-(phenylmethoxycarbonylamino)propoxy]phenyl]propan-2-yl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetic acid?

The IUPAC name of 2-[2-[[1-[carboxymethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-[4-[3-(phenylmethoxycarbonylamino)propoxy]phenyl]propan-2-yl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetic acid (CID 67737026) is 2-[2-[[1-[carboxymethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-[4-[3-(phenylmethoxycarbonylamino)propoxy]phenyl]propan-2-yl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetic acid.

What is the SMILES notation for 2-[2-[[1-[carboxymethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-[4-[3-(phenylmethoxycarbonylamino)propoxy]phenyl]propan-2-yl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetic acid?

The canonical SMILES for 2-[2-[[1-[carboxymethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-[4-[3-(phenylmethoxycarbonylamino)propoxy]phenyl]propan-2-yl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetic acid is CC(C)(C)OC(=O)CN(CCN(CC(=O)OC(C)(C)C)C(Cc1ccc(OCCCNC(=O)OCc2ccccc2)cc1)CN(CC(=O)O)CC(=O)OC(C)(C)C)CC(=O)O.

What is the InChIKey of 2-[2-[[1-[carboxymethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-[4-[3-(phenylmethoxycarbonylamino)propoxy]phenyl]propan-2-yl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetic acid?

The InChIKey is TXWKDGUUFMYXDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H66N4O13/c1-42(2,3)59-38(53)28-46(26-36(49)50)21-22-48(30-40(55)61-44(7,8)9)34(25-47(27-37(51)52)29-39(54)60-43(4,5)6)24-32-16-18-35(19-17-32)57-23-13-20-45-41(56)58-31-33-14-11-10-12-15-33/h10-12,14-19,34H,13,20-31H2,1-9H3,(H,45,56)(H,49,50)(H,51,52).

What are the key properties of 2-[2-[[1-[carboxymethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-[4-[3-(phenylmethoxycarbonylamino)propoxy]phenyl]propan-2-yl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetic acid?

2-[2-[[1-[carboxymethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-[4-[3-(phenylmethoxycarbonylamino)propoxy]phenyl]propan-2-yl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetic acid has a molecular weight of 859.03 g/mol, XLogP of 4.39, 25 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[1-[carboxymethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-[4-[3-(phenylmethoxycarbonylamino)propoxy]phenyl]propan-2-yl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetic acid is sourced from PubChem (CID 67737026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).