acetic acid;N-cyclopentyl-2-[[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]carbamoylamino]acetamide

C35H54N4O8 — CID 56668795

IUPACacetic acid;N-cyclopentyl-2-[[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]carbamoylamino]acetamide
SMILESCC(=O)O.O=C(CNC(=O)Nc1cccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1)NC1CCCC1
InChIInChI=1S/C33H50N4O6.C2H4O2/c38-24-27-21-26(15-16-30(27)39)31(40)22-34-17-6-1-2-7-18-43-19-8-5-10-25-11-9-14-29(20-25)37-33(42)35-23-32(41)36-28-12-3-4-13-28;1-2(3)4/h9,11,14-16,20-21,28,31,34,38-40H,1-8,10,12-13,17-19,22-24H2,(H,36,41)(H2,35,37,42);1H3,(H,3,4)/t31-;/m0./s1
InChIKeyJKXCQFLSRBVZSF-YNMZEGNTSA-N
MW658.84 g/mol
LogP4.38
Rot. Bonds20

About acetic acid;N-cyclopentyl-2-[[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]carbamoylamino]acetamide

acetic acid;N-cyclopentyl-2-[[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]carbamoylamino]acetamide (PubChem CID 56668795) has the molecular formula C35H54N4O8 and a molecular weight of 658.84 g/mol. Its IUPAC name is acetic acid;N-cyclopentyl-2-[[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]carbamoylamino]acetamide.

Molecular Properties

Compound Nameacetic acid;N-cyclopentyl-2-[[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]carbamoylamino]acetamide
PubChem CID56668795
Molecular FormulaC35H54N4O8
Molecular Weight658.84 g/mol
Exact Mass658.39
IUPAC Nameacetic acid;N-cyclopentyl-2-[[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]carbamoylamino]acetamide
SMILESCC(=O)O.O=C(CNC(=O)Nc1cccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1)NC1CCCC1
InChIInChI=1S/C33H50N4O6.C2H4O2/c38-24-27-21-26(15-16-30(27)39)31(40)22-34-17-6-1-2-7-18-43-19-8-5-10-25-11-9-14-29(20-25)37-33(42)35-23-32(41)36-28-12-3-4-13-28;1-2(3)4/h9,11,14-16,20-21,28,31,34,38-40H,1-8,10,12-13,17-19,22-24H2,(H,36,41)(H2,35,37,42);1H3,(H,3,4)/t31-;/m0./s1
InChIKeyJKXCQFLSRBVZSF-YNMZEGNTSA-N
XLogP4.38
TPSA189.48 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.84
LogP ≤ 54.38
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

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 acetic acid;N-cyclopentyl-2-[[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]carbamoylamino]acetamide?
The IUPAC name of acetic acid;N-cyclopentyl-2-[[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]carbamoylamino]acetamide (CID 56668795) is acetic acid;N-cyclopentyl-2-[[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]carbamoylamino]acetamide.
What is the SMILES notation for acetic acid;N-cyclopentyl-2-[[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]carbamoylamino]acetamide?
The canonical SMILES for acetic acid;N-cyclopentyl-2-[[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]carbamoylamino]acetamide is CC(=O)O.O=C(CNC(=O)Nc1cccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1)NC1CCCC1.
What is the InChIKey of acetic acid;N-cyclopentyl-2-[[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]carbamoylamino]acetamide?
The InChIKey is JKXCQFLSRBVZSF-YNMZEGNTSA-N. The full InChI is InChI=1S/C33H50N4O6.C2H4O2/c38-24-27-21-26(15-16-30(27)39)31(40)22-34-17-6-1-2-7-18-43-19-8-5-10-25-11-9-14-29(20-25)37-33(42)35-23-32(41)36-28-12-3-4-13-28;1-2(3)4/h9,11,14-16,20-21,28,31,34,38-40H,1-8,10,12-13,17-19,22-24H2,(H,36,41)(H2,35,37,42);1H3,(H,3,4)/t31-;/m0./s1.
What are the key properties of acetic acid;N-cyclopentyl-2-[[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]carbamoylamino]acetamide?
acetic acid;N-cyclopentyl-2-[[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]carbamoylamino]acetamide has a molecular weight of 658.84 g/mol, XLogP of 4.38, 20 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;N-cyclopentyl-2-[[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]carbamoylamino]acetamide is sourced from PubChem (CID 56668795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).