2-[2-[carboxymethyl-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]-2-oxoethyl]amino]ethyl-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]-2-oxoethyl]amino]acetic acid

C32H60N6O10 — CID 58846380

IUPAC2-[2-[carboxymethyl-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]-2-oxoethyl]amino]ethyl-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]-2-oxoethyl]amino]acetic acid
SMILESCC(C)(C)OC(=O)NCCCCCCNC(=O)CN(CCN(CC(=O)O)CC(=O)NCCCCCCNC(=O)OC(C)(C)C)CC(=O)O
InChIInChI=1S/C32H60N6O10/c1-31(2,3)47-29(45)35-17-13-9-7-11-15-33-25(39)21-37(23-27(41)42)19-20-38(24-28(43)44)22-26(40)34-16-12-8-10-14-18-36-30(46)48-32(4,5)6/h7-24H2,1-6H3,(H,33,39)(H,34,40)(H,35,45)(H,36,46)(H,41,42)(H,43,44)
InChIKeyACZVJRJJTOQEPC-UHFFFAOYSA-N
MW688.86 g/mol
LogP2.16
Rot. Bonds25

About 2-[2-[carboxymethyl-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]-2-oxoethyl]amino]ethyl-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]-2-oxoethyl]amino]acetic acid

2-[2-[carboxymethyl-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]-2-oxoethyl]amino]ethyl-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]-2-oxoethyl]amino]acetic acid (PubChem CID 58846380) has the molecular formula C32H60N6O10 and a molecular weight of 688.86 g/mol. Its IUPAC name is 2-[2-[carboxymethyl-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]-2-oxoethyl]amino]ethyl-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]-2-oxoethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[2-[carboxymethyl-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]-2-oxoethyl]amino]ethyl-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]-2-oxoethyl]amino]acetic acid
PubChem CID58846380
Molecular FormulaC32H60N6O10
Molecular Weight688.86 g/mol
Exact Mass688.44
IUPAC Name2-[2-[carboxymethyl-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]-2-oxoethyl]amino]ethyl-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]-2-oxoethyl]amino]acetic acid
SMILESCC(C)(C)OC(=O)NCCCCCCNC(=O)CN(CCN(CC(=O)O)CC(=O)NCCCCCCNC(=O)OC(C)(C)C)CC(=O)O
InChIInChI=1S/C32H60N6O10/c1-31(2,3)47-29(45)35-17-13-9-7-11-15-33-25(39)21-37(23-27(41)42)19-20-38(24-28(43)44)22-26(40)34-16-12-8-10-14-18-36-30(46)48-32(4,5)6/h7-24H2,1-6H3,(H,33,39)(H,34,40)(H,35,45)(H,36,46)(H,41,42)(H,43,44)
InChIKeyACZVJRJJTOQEPC-UHFFFAOYSA-N
XLogP2.16
TPSA215.94 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds25
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.86
LogP ≤ 52.16
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[2-[carboxymethyl-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]-2-oxoethyl]amino]ethyl-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]-2-oxoethyl]amino]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[carboxymethyl-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]-2-oxoethyl]amino]ethyl-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]-2-oxoethyl]amino]acetic acid?
The IUPAC name of 2-[2-[carboxymethyl-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]-2-oxoethyl]amino]ethyl-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]-2-oxoethyl]amino]acetic acid (CID 58846380) is 2-[2-[carboxymethyl-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]-2-oxoethyl]amino]ethyl-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]-2-oxoethyl]amino]acetic acid.
What is the SMILES notation for 2-[2-[carboxymethyl-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]-2-oxoethyl]amino]ethyl-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]-2-oxoethyl]amino]acetic acid?
The canonical SMILES for 2-[2-[carboxymethyl-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]-2-oxoethyl]amino]ethyl-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]-2-oxoethyl]amino]acetic acid is CC(C)(C)OC(=O)NCCCCCCNC(=O)CN(CCN(CC(=O)O)CC(=O)NCCCCCCNC(=O)OC(C)(C)C)CC(=O)O.
What is the InChIKey of 2-[2-[carboxymethyl-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]-2-oxoethyl]amino]ethyl-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]-2-oxoethyl]amino]acetic acid?
The InChIKey is ACZVJRJJTOQEPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H60N6O10/c1-31(2,3)47-29(45)35-17-13-9-7-11-15-33-25(39)21-37(23-27(41)42)19-20-38(24-28(43)44)22-26(40)34-16-12-8-10-14-18-36-30(46)48-32(4,5)6/h7-24H2,1-6H3,(H,33,39)(H,34,40)(H,35,45)(H,36,46)(H,41,42)(H,43,44).
What are the key properties of 2-[2-[carboxymethyl-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]-2-oxoethyl]amino]ethyl-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]-2-oxoethyl]amino]acetic acid?
2-[2-[carboxymethyl-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]-2-oxoethyl]amino]ethyl-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]-2-oxoethyl]amino]acetic acid has a molecular weight of 688.86 g/mol, XLogP of 2.16, 25 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[carboxymethyl-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]-2-oxoethyl]amino]ethyl-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]-2-oxoethyl]amino]acetic acid is sourced from PubChem (CID 58846380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).