1,3-bis(decanoylamino)propan-2-yl 2-(phenylmethoxycarbonylamino)acetate

C33H55N3O6 — CID 3071721

IUPAC1,3-bis(decanoylamino)propan-2-yl 2-(phenylmethoxycarbonylamino)acetate
SMILESCCCCCCCCCC(=O)NCC(CNC(=O)CCCCCCCCC)OC(=O)CNC(=O)OCc1ccccc1
InChIInChI=1S/C33H55N3O6/c1-3-5-7-9-11-13-18-22-30(37)34-24-29(25-35-31(38)23-19-14-12-10-8-6-4-2)42-32(39)26-36-33(40)41-27-28-20-16-15-17-21-28/h15-17,20-21,29H,3-14,18-19,22-27H2,1-2H3,(H,34,37)(H,35,38)(H,36,40)
InChIKeyWONKIOSMUDRBAO-UHFFFAOYSA-N
MW589.82 g/mol
LogP6.34
Rot. Bonds25

About 1,3-bis(decanoylamino)propan-2-yl 2-(phenylmethoxycarbonylamino)acetate

1,3-bis(decanoylamino)propan-2-yl 2-(phenylmethoxycarbonylamino)acetate (PubChem CID 3071721) has the molecular formula C33H55N3O6 and a molecular weight of 589.82 g/mol. Its IUPAC name is 1,3-bis(decanoylamino)propan-2-yl 2-(phenylmethoxycarbonylamino)acetate.

Molecular Properties

Compound Name1,3-bis(decanoylamino)propan-2-yl 2-(phenylmethoxycarbonylamino)acetate
PubChem CID3071721
Molecular FormulaC33H55N3O6
Molecular Weight589.82 g/mol
Exact Mass589.41
IUPAC Name1,3-bis(decanoylamino)propan-2-yl 2-(phenylmethoxycarbonylamino)acetate
SMILESCCCCCCCCCC(=O)NCC(CNC(=O)CCCCCCCCC)OC(=O)CNC(=O)OCc1ccccc1
InChIInChI=1S/C33H55N3O6/c1-3-5-7-9-11-13-18-22-30(37)34-24-29(25-35-31(38)23-19-14-12-10-8-6-4-2)42-32(39)26-36-33(40)41-27-28-20-16-15-17-21-28/h15-17,20-21,29H,3-14,18-19,22-27H2,1-2H3,(H,34,37)(H,35,38)(H,36,40)
InChIKeyWONKIOSMUDRBAO-UHFFFAOYSA-N
XLogP6.34
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.82
LogP ≤ 56.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(decanoylamino)propan-2-yl 2-(phenylmethoxycarbonylamino)acetate?
The IUPAC name of 1,3-bis(decanoylamino)propan-2-yl 2-(phenylmethoxycarbonylamino)acetate (CID 3071721) is 1,3-bis(decanoylamino)propan-2-yl 2-(phenylmethoxycarbonylamino)acetate.
What is the SMILES notation for 1,3-bis(decanoylamino)propan-2-yl 2-(phenylmethoxycarbonylamino)acetate?
The canonical SMILES for 1,3-bis(decanoylamino)propan-2-yl 2-(phenylmethoxycarbonylamino)acetate is CCCCCCCCCC(=O)NCC(CNC(=O)CCCCCCCCC)OC(=O)CNC(=O)OCc1ccccc1.
What is the InChIKey of 1,3-bis(decanoylamino)propan-2-yl 2-(phenylmethoxycarbonylamino)acetate?
The InChIKey is WONKIOSMUDRBAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H55N3O6/c1-3-5-7-9-11-13-18-22-30(37)34-24-29(25-35-31(38)23-19-14-12-10-8-6-4-2)42-32(39)26-36-33(40)41-27-28-20-16-15-17-21-28/h15-17,20-21,29H,3-14,18-19,22-27H2,1-2H3,(H,34,37)(H,35,38)(H,36,40).
What are the key properties of 1,3-bis(decanoylamino)propan-2-yl 2-(phenylmethoxycarbonylamino)acetate?
1,3-bis(decanoylamino)propan-2-yl 2-(phenylmethoxycarbonylamino)acetate has a molecular weight of 589.82 g/mol, XLogP of 6.34, 25 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(decanoylamino)propan-2-yl 2-(phenylmethoxycarbonylamino)acetate is sourced from PubChem (CID 3071721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).