[3-[2-(5-aminopentylamino)-2-oxoethoxy]-5-[[(1S)-1-phenylethyl]carbamoyl]phenyl] phenylmethanesulfonate

C29H35N3O6S — CID 23647287

IUPAC[3-[2-(5-aminopentylamino)-2-oxoethoxy]-5-[[(1S)-1-phenylethyl]carbamoyl]phenyl] phenylmethanesulfonate
SMILESC[C@H](NC(=O)c1cc(OCC(=O)NCCCCCN)cc(OS(=O)(=O)Cc2ccccc2)c1)c1ccccc1
InChIInChI=1S/C29H35N3O6S/c1-22(24-13-7-3-8-14-24)32-29(34)25-17-26(37-20-28(33)31-16-10-4-9-15-30)19-27(18-25)38-39(35,36)21-23-11-5-2-6-12-23/h2-3,5-8,11-14,17-19,22H,4,9-10,15-16,20-21,30H2,1H3,(H,31,33)(H,32,34)/t22-/m0/s1
InChIKeyVRFDWCQNOBGUBX-QFIPXVFZSA-N
MW553.68 g/mol
LogP3.71
Rot. Bonds15

About [3-[2-(5-aminopentylamino)-2-oxoethoxy]-5-[[(1S)-1-phenylethyl]carbamoyl]phenyl] phenylmethanesulfonate

[3-[2-(5-aminopentylamino)-2-oxoethoxy]-5-[[(1S)-1-phenylethyl]carbamoyl]phenyl] phenylmethanesulfonate (PubChem CID 23647287) has the molecular formula C29H35N3O6S and a molecular weight of 553.68 g/mol. Its IUPAC name is [3-[2-(5-aminopentylamino)-2-oxoethoxy]-5-[[(1S)-1-phenylethyl]carbamoyl]phenyl] phenylmethanesulfonate.

Molecular Properties

Compound Name[3-[2-(5-aminopentylamino)-2-oxoethoxy]-5-[[(1S)-1-phenylethyl]carbamoyl]phenyl] phenylmethanesulfonate
PubChem CID23647287
Molecular FormulaC29H35N3O6S
Molecular Weight553.68 g/mol
Exact Mass553.22
IUPAC Name[3-[2-(5-aminopentylamino)-2-oxoethoxy]-5-[[(1S)-1-phenylethyl]carbamoyl]phenyl] phenylmethanesulfonate
SMILESC[C@H](NC(=O)c1cc(OCC(=O)NCCCCCN)cc(OS(=O)(=O)Cc2ccccc2)c1)c1ccccc1
InChIInChI=1S/C29H35N3O6S/c1-22(24-13-7-3-8-14-24)32-29(34)25-17-26(37-20-28(33)31-16-10-4-9-15-30)19-27(18-25)38-39(35,36)21-23-11-5-2-6-12-23/h2-3,5-8,11-14,17-19,22H,4,9-10,15-16,20-21,30H2,1H3,(H,31,33)(H,32,34)/t22-/m0/s1
InChIKeyVRFDWCQNOBGUBX-QFIPXVFZSA-N
XLogP3.71
TPSA136.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.68
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[2-(5-aminopentylamino)-2-oxoethoxy]-5-[[(1S)-1-phenylethyl]carbamoyl]phenyl] phenylmethanesulfonate?
The IUPAC name of [3-[2-(5-aminopentylamino)-2-oxoethoxy]-5-[[(1S)-1-phenylethyl]carbamoyl]phenyl] phenylmethanesulfonate (CID 23647287) is [3-[2-(5-aminopentylamino)-2-oxoethoxy]-5-[[(1S)-1-phenylethyl]carbamoyl]phenyl] phenylmethanesulfonate.
What is the SMILES notation for [3-[2-(5-aminopentylamino)-2-oxoethoxy]-5-[[(1S)-1-phenylethyl]carbamoyl]phenyl] phenylmethanesulfonate?
The canonical SMILES for [3-[2-(5-aminopentylamino)-2-oxoethoxy]-5-[[(1S)-1-phenylethyl]carbamoyl]phenyl] phenylmethanesulfonate is C[C@H](NC(=O)c1cc(OCC(=O)NCCCCCN)cc(OS(=O)(=O)Cc2ccccc2)c1)c1ccccc1.
What is the InChIKey of [3-[2-(5-aminopentylamino)-2-oxoethoxy]-5-[[(1S)-1-phenylethyl]carbamoyl]phenyl] phenylmethanesulfonate?
The InChIKey is VRFDWCQNOBGUBX-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H35N3O6S/c1-22(24-13-7-3-8-14-24)32-29(34)25-17-26(37-20-28(33)31-16-10-4-9-15-30)19-27(18-25)38-39(35,36)21-23-11-5-2-6-12-23/h2-3,5-8,11-14,17-19,22H,4,9-10,15-16,20-21,30H2,1H3,(H,31,33)(H,32,34)/t22-/m0/s1.
What are the key properties of [3-[2-(5-aminopentylamino)-2-oxoethoxy]-5-[[(1S)-1-phenylethyl]carbamoyl]phenyl] phenylmethanesulfonate?
[3-[2-(5-aminopentylamino)-2-oxoethoxy]-5-[[(1S)-1-phenylethyl]carbamoyl]phenyl] phenylmethanesulfonate has a molecular weight of 553.68 g/mol, XLogP of 3.71, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(5-aminopentylamino)-2-oxoethoxy]-5-[[(1S)-1-phenylethyl]carbamoyl]phenyl] phenylmethanesulfonate is sourced from PubChem (CID 23647287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).