1-(phenoxycarbonylamino)propyl 5-hydroxy-4-(phenoxycarbonylamino)-5-[1-(phenoxycarbonylamino)propoxy]pentanoate

C32H37N3O10 — CID 146514244

IUPAC1-(phenoxycarbonylamino)propyl 5-hydroxy-4-(phenoxycarbonylamino)-5-[1-(phenoxycarbonylamino)propoxy]pentanoate
SMILESCCC(NC(=O)Oc1ccccc1)OC(=O)CCC(NC(=O)Oc1ccccc1)C(O)OC(CC)NC(=O)Oc1ccccc1
InChIInChI=1S/C32H37N3O10/c1-3-26(34-31(39)42-23-16-10-6-11-17-23)44-28(36)21-20-25(33-30(38)41-22-14-8-5-9-15-22)29(37)45-27(4-2)35-32(40)43-24-18-12-7-13-19-24/h5-19,25-27,29,37H,3-4,20-21H2,1-2H3,(H,33,38)(H,34,39)(H,35,40)
InChIKeyQCJISBDBXZIYMQ-UHFFFAOYSA-N
MW623.66 g/mol
LogP4.85
Rot. Bonds15

About 1-(phenoxycarbonylamino)propyl 5-hydroxy-4-(phenoxycarbonylamino)-5-[1-(phenoxycarbonylamino)propoxy]pentanoate

1-(phenoxycarbonylamino)propyl 5-hydroxy-4-(phenoxycarbonylamino)-5-[1-(phenoxycarbonylamino)propoxy]pentanoate (PubChem CID 146514244) has the molecular formula C32H37N3O10 and a molecular weight of 623.66 g/mol. Its IUPAC name is 1-(phenoxycarbonylamino)propyl 5-hydroxy-4-(phenoxycarbonylamino)-5-[1-(phenoxycarbonylamino)propoxy]pentanoate.

Molecular Properties

Compound Name1-(phenoxycarbonylamino)propyl 5-hydroxy-4-(phenoxycarbonylamino)-5-[1-(phenoxycarbonylamino)propoxy]pentanoate
PubChem CID146514244
Molecular FormulaC32H37N3O10
Molecular Weight623.66 g/mol
Exact Mass623.25
IUPAC Name1-(phenoxycarbonylamino)propyl 5-hydroxy-4-(phenoxycarbonylamino)-5-[1-(phenoxycarbonylamino)propoxy]pentanoate
SMILESCCC(NC(=O)Oc1ccccc1)OC(=O)CCC(NC(=O)Oc1ccccc1)C(O)OC(CC)NC(=O)Oc1ccccc1
InChIInChI=1S/C32H37N3O10/c1-3-26(34-31(39)42-23-16-10-6-11-17-23)44-28(36)21-20-25(33-30(38)41-22-14-8-5-9-15-22)29(37)45-27(4-2)35-32(40)43-24-18-12-7-13-19-24/h5-19,25-27,29,37H,3-4,20-21H2,1-2H3,(H,33,38)(H,34,39)(H,35,40)
InChIKeyQCJISBDBXZIYMQ-UHFFFAOYSA-N
XLogP4.85
TPSA170.75 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.66
LogP ≤ 54.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(phenoxycarbonylamino)propyl 5-hydroxy-4-(phenoxycarbonylamino)-5-[1-(phenoxycarbonylamino)propoxy]pentanoate?
The IUPAC name of 1-(phenoxycarbonylamino)propyl 5-hydroxy-4-(phenoxycarbonylamino)-5-[1-(phenoxycarbonylamino)propoxy]pentanoate (CID 146514244) is 1-(phenoxycarbonylamino)propyl 5-hydroxy-4-(phenoxycarbonylamino)-5-[1-(phenoxycarbonylamino)propoxy]pentanoate.
What is the SMILES notation for 1-(phenoxycarbonylamino)propyl 5-hydroxy-4-(phenoxycarbonylamino)-5-[1-(phenoxycarbonylamino)propoxy]pentanoate?
The canonical SMILES for 1-(phenoxycarbonylamino)propyl 5-hydroxy-4-(phenoxycarbonylamino)-5-[1-(phenoxycarbonylamino)propoxy]pentanoate is CCC(NC(=O)Oc1ccccc1)OC(=O)CCC(NC(=O)Oc1ccccc1)C(O)OC(CC)NC(=O)Oc1ccccc1.
What is the InChIKey of 1-(phenoxycarbonylamino)propyl 5-hydroxy-4-(phenoxycarbonylamino)-5-[1-(phenoxycarbonylamino)propoxy]pentanoate?
The InChIKey is QCJISBDBXZIYMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N3O10/c1-3-26(34-31(39)42-23-16-10-6-11-17-23)44-28(36)21-20-25(33-30(38)41-22-14-8-5-9-15-22)29(37)45-27(4-2)35-32(40)43-24-18-12-7-13-19-24/h5-19,25-27,29,37H,3-4,20-21H2,1-2H3,(H,33,38)(H,34,39)(H,35,40).
What are the key properties of 1-(phenoxycarbonylamino)propyl 5-hydroxy-4-(phenoxycarbonylamino)-5-[1-(phenoxycarbonylamino)propoxy]pentanoate?
1-(phenoxycarbonylamino)propyl 5-hydroxy-4-(phenoxycarbonylamino)-5-[1-(phenoxycarbonylamino)propoxy]pentanoate has a molecular weight of 623.66 g/mol, XLogP of 4.85, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(phenoxycarbonylamino)propyl 5-hydroxy-4-(phenoxycarbonylamino)-5-[1-(phenoxycarbonylamino)propoxy]pentanoate is sourced from PubChem (CID 146514244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).